![methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate structure](/static/products/9525/95258-17-6.webp)
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate
TL;DR: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate (CAS 95258-17-6) is a chemical compound with molecular formula C36H48O18 and molecular weight 768.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Also Known As: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate
| Molecular Formula | C36H48O18 |
|---|---|
| Molecular Weight | 768.28 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 271.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 11 |
| Exact Mass | 768.28406 |
| Heavy Atoms | 54 |
| Complexity | 1650.0 |
Chemical Identifiers
| CAS Number | 95258-17-6 |
|---|---|
| SMILES | C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC |
| InChIKey | YNYBTCKMNHXXGZ-UFZOBSKKSA-N |
Product Overview
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate (CAS 95258-17-6), with molecular formula C36H48O18 and molecular weight 768.28 g/mol. IUPAC: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate.
Chemical Property Profile of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate
Property Insights of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate. The TPSA of 271.0 Ų indicates high polarity, suggesting methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate has 6 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate?
The CAS number of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate is 95258-17-6.
What is the molecular formula of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate?
The molecular formula of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate is C36H48O18.
What is the molecular weight of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate?
The molecular weight of methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate is 768.28 g/mol.
Where can I buy methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate?
You can request a quote for methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.0(1),?.0(2),(1)?.0?,(1)(3)]nonadec-11-ene-17-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.