Sapintoxin B
TL;DR: Sapintoxin B (CAS 81345-29-1) is a chemical compound with molecular formula C30H37NO8 and molecular weight 539.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
Also Known As: sapintoxin B, Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(Acetyloxy)-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-(methylamino)benzoate, (1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate, (1R,2S,6R,7S,10S,11R,13S,14R,15R)-13-(Acetyloxy)-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo(8.5.0.0,.0,)pentadeca-3,8-dien-14-yl 2-(methylamino)benzoic acid
| Molecular Formula | C30H37NO8 |
|---|---|
| Molecular Weight | 539.25 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 539.2519 |
| Heavy Atoms | 39 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 81345-29-1 |
|---|---|
| SMILES | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4[C@@H](C(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| InChIKey | CUWDQBAYWDKQOB-WUTJDDJVSA-N |
Product Overview
Sapintoxin B (CAS 81345-29-1), with molecular formula C30H37NO8 and molecular weight 539.25 g/mol. IUPAC: [(1R,2R,6R,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate.
Chemical Property Profile of Sapintoxin B
Property Insights of Sapintoxin B
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Sapintoxin B. The TPSA of 142.0 Ų indicates high polarity, suggesting Sapintoxin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Sapintoxin B has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Sapintoxin B?
The CAS number of Sapintoxin B is 81345-29-1.
What is the molecular formula of Sapintoxin B?
The molecular formula of Sapintoxin B is C30H37NO8.
What is the molecular weight of Sapintoxin B?
The molecular weight of Sapintoxin B is 539.25 g/mol.
Where can I buy Sapintoxin B?
You can request a quote for Sapintoxin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sapintoxin B?
Yes, KEHONG BIO provides custom synthesis services for Sapintoxin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.