Methylprotodioscin
TL;DR: Methylprotodioscin (CAS 54522-52-0) is a chemical compound with molecular formula C52H86O22 and molecular weight 1062.56 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Also Known As: Methylprotodioscin, Methyl protodioscin, (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, rahydro-2H-pyran-3,5-diyl)bis(oxy))bis(2-methyltetrahydro-2H-pyran-3,4,5-triol), (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-{[(2R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Molecular Formula | C52H86O22 |
|---|---|
| Molecular Weight | 1062.56 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 335.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Exact Mass | 1062.561 |
| Heavy Atoms | 74 |
| Complexity | 1920.0 |
Chemical Identifiers
| CAS Number | 54522-52-0 |
|---|---|
| SMILES | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| InChIKey | HSSJYSJXBOCKQM-LXNCCRCLSA-N |
Product Overview
Methylprotodioscin (CAS 54522-52-0), with molecular formula C52H86O22 and molecular weight 1062.56 g/mol. IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
Chemical Property Profile of Methylprotodioscin
Property Insights of Methylprotodioscin
The XLogP value of -0.7 indicates that Methylprotodioscin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 335.0 Ų indicates high polarity, suggesting Methylprotodioscin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methylprotodioscin has 12 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methylprotodioscin?
The CAS number of Methylprotodioscin is 54522-52-0.
What is the molecular formula of Methylprotodioscin?
The molecular formula of Methylprotodioscin is C52H86O22.
What is the molecular weight of Methylprotodioscin?
The molecular weight of Methylprotodioscin is 1062.56 g/mol.
Where can I buy Methylprotodioscin?
You can request a quote for Methylprotodioscin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methylprotodioscin?
Yes, KEHONG BIO provides custom synthesis services for Methylprotodioscin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.