Castanopsinin A
TL;DR: Castanopsinin A (CAS 116787-79-2) is a chemical compound with molecular formula C50H64O19 and molecular weight 968.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,6S,9S,14R,18R,19R,21R,22S)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate
Also Known As: Castanopsinin A, Cgs 21197, (2alpha,3beta(R),4alpha)-beta-D-Glucopyranosyl 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oate, beta-D-Glucopyranosyl 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oate (2alpha,3beta(R),4alpha)-, Olean-12-en-28-oic acid, 3,23-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxy-, beta-D-glucopyranosyl ester, (2alpha,3beta(R),4alpha)-
| Molecular Formula | C50H64O19 |
|---|---|
| Molecular Weight | 968.40 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 331.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 5 |
| Exact Mass | 968.4042 |
| Heavy Atoms | 69 |
| Complexity | 2030.0 |
Chemical Identifiers
| CAS Number | 116787-79-2 |
|---|---|
| SMILES | C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]7[C@@]3(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)CO)O)C |
| InChIKey | ZCQHSNFIEVLUDZ-GMTLRCDKSA-N |
Product Overview
Castanopsinin A (CAS 116787-79-2), with molecular formula C50H64O19 and molecular weight 968.40 g/mol. IUPAC: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,5R,6S,9S,14R,18R,19R,21R,22S)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate.
Chemical Property Profile of Castanopsinin A
Property Insights of Castanopsinin A
The XLogP value of 4.3 indicates that Castanopsinin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 331.0 Ų indicates high polarity, suggesting Castanopsinin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Castanopsinin A has 12 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Castanopsinin A?
The CAS number of Castanopsinin A is 116787-79-2.
What is the molecular formula of Castanopsinin A?
The molecular formula of Castanopsinin A is C50H64O19.
What is the molecular weight of Castanopsinin A?
The molecular weight of Castanopsinin A is 968.40 g/mol.
Where can I buy Castanopsinin A?
You can request a quote for Castanopsinin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Castanopsinin A?
Yes, KEHONG BIO provides custom synthesis services for Castanopsinin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.