Kansuinine B
TL;DR: Kansuinine B (CAS 57685-46-8) is a chemical compound with molecular formula C38H42O14 and molecular weight 722.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
Also Known As: Kansuinine B, Kansuinin B, [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate, (1aS,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aS)-8,10a-Diacetoxy-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylene-3,11-dioxotetradecahydro-2H-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-5,7-diyl dibenzoate, (1aS,4R,5S,7R,7aS,8R,9R,10S,10aS,12S,12aS)-8,10a-Bis(acetyloxy)-4,9,10-trihydroxy-2,2,9,12-tetramethyl-6-methylidene-3,11-dioxotetradecahydro-1aH-cyclopenta[5,6]cyclododeca[1,2-b]oxirene-5,7-diyl dibenzoate
| Molecular Formula | C38H42O14 |
|---|---|
| Molecular Weight | 722.26 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 213.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 722.25745 |
| Heavy Atoms | 52 |
| Complexity | 1460.0 |
Chemical Identifiers
| CAS Number | 57685-46-8 |
|---|---|
| SMILES | C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C |
| InChIKey | JFOILMZFESGPDU-GXRLDEOZSA-N |
Product Overview
Kansuinine B (CAS 57685-46-8), with molecular formula C38H42O14 and molecular weight 722.26 g/mol. IUPAC: [(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate.
Chemical Property Profile of Kansuinine B
Property Insights of Kansuinine B
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Kansuinine B. The TPSA of 213.0 Ų indicates high polarity, suggesting Kansuinine B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Kansuinine B has 3 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Kansuinine B?
The CAS number of Kansuinine B is 57685-46-8.
What is the molecular formula of Kansuinine B?
The molecular formula of Kansuinine B is C38H42O14.
What is the molecular weight of Kansuinine B?
The molecular weight of Kansuinine B is 722.26 g/mol.
Where can I buy Kansuinine B?
You can request a quote for Kansuinine B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Kansuinine B?
Yes, KEHONG BIO provides custom synthesis services for Kansuinine B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.