Castanopsiniin A
TL;DR: Castanopsiniin A (CAS 116808-44-7) is a chemical compound with molecular formula C44H54O14 and molecular weight 806.35 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(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-carboxylic acid
Also Known As: Castanopsiniin A, Cecropin AD, (2alpha,3beta(R),4alpha)-3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid, 3,23-((4,4',5,5',6,6'-Hexahydroxy(1,1'-biphenyl)-2,2'-diyl)bis(carbonyloxy))-2,24-dihydroxyolean-12-en-28-oic acid (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-, (2alpha,3beta(R),4alpha)-
| Molecular Formula | C44H54O14 |
|---|---|
| Molecular Weight | 806.35 g/mol |
| LogP | 6.1 |
| Topological Polar Surface Area | 252.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 2 |
| Exact Mass | 806.3514 |
| Heavy Atoms | 58 |
| Complexity | 1720.0 |
Chemical Identifiers
| CAS Number | 116808-44-7 |
|---|---|
| SMILES | C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]6[C@@]3(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)CO)O)C |
| InChIKey | USPKAGJBZAFJHG-RYAQYOPCSA-N |
Product Overview
Castanopsiniin A (CAS 116808-44-7), with molecular formula C44H54O14 and molecular weight 806.35 g/mol. IUPAC: (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-carboxylic acid.
Chemical Property Profile of Castanopsiniin A
Property Insights of Castanopsiniin A
The XLogP value of 6.1 indicates that Castanopsiniin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 252.0 Ų indicates high polarity, suggesting Castanopsiniin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Castanopsiniin A has 9 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 Castanopsiniin A?
The CAS number of Castanopsiniin A is 116808-44-7.
What is the molecular formula of Castanopsiniin A?
The molecular formula of Castanopsiniin A is C44H54O14.
What is the molecular weight of Castanopsiniin A?
The molecular weight of Castanopsiniin A is 806.35 g/mol.
Where can I buy Castanopsiniin A?
You can request a quote for Castanopsiniin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Castanopsiniin A?
Yes, KEHONG BIO provides custom synthesis services for Castanopsiniin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.