Casearborin A
TL;DR: Casearborin A (CAS 272771-14-9) is a chemical compound with molecular formula C31H38O8 and molecular weight 538.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate
Also Known As: Casearborin A, J1.318.027J, [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate, ((1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-((2E)-3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 4-hydroxybenzoate, (1S,10aS)-3,5,6,6aalpha,7,8,9,10-Octahydro-7alpha-[(E)-3-methyl-2,4-pentadienyl]-7,8alpha-dimethyl-1H-2-oxabenzo[d]indene-1alpha,3alpha,5alpha-triol 1,3-diacetate 5-(4-hydroxybenzoate)
| Molecular Formula | C31H38O8 |
|---|---|
| Molecular Weight | 538.26 g/mol |
| LogP | 5.6175 |
| Topological Polar Surface Area | 108.36 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 538.25665 |
| Heavy Atoms | 39 |
| Complexity | 1197.4457 |
Chemical Identifiers
| CAS Number | 272771-14-9 |
|---|---|
| SMILES | C[C@@H]1CC[C@]23[C@H]([C@]1(C)C/C=C(\C)/C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)OC(=O)C4=CC=C(C=C4)O |
Product Overview
Casearborin A (CAS 272771-14-9), with molecular formula C31H38O8 and molecular weight 538.26 g/mol. IUPAC: [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate.
Chemical Property Profile of Casearborin A
Property Insights of Casearborin A
The XLogP value of 5.6175 indicates that Casearborin A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 108.36 Ų falls within the moderate polarity range, balancing permeability and solubility for Casearborin A. Following Lipinski's Rule of Five, Casearborin A has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Casearborin A?
The CAS number of Casearborin A is 272771-14-9.
What is the molecular formula of Casearborin A?
The molecular formula of Casearborin A is C31H38O8.
What is the molecular weight of Casearborin A?
The molecular weight of Casearborin A is 538.26 g/mol.
Where can I buy Casearborin A?
You can request a quote for Casearborin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Casearborin A?
Yes, KEHONG BIO provides custom synthesis services for Casearborin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.