Esculentagenin
TL;DR: Esculentagenin (CAS 140231-40-9) is a chemical compound with molecular formula C31H46O8 and molecular weight 546.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
Also Known As: Esculentagenin, (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid, 11-oxo-3-O-methyloleanata-12-en-2 beta,3 beta,23-trihydroxy-28-oic acid, 11-Oxo-3-O-methyloleanata-12-en-2beta,3beta,23-trihydroxy-28-oic acid, 2,3,23-Trihydroxy-29-methoxy-11,29-dioxoolean-12-en-28-oic acid
| Molecular Formula | C31H46O8 |
|---|---|
| Molecular Weight | 546.32 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 546.3193 |
| Heavy Atoms | 39 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 140231-40-9 |
|---|---|
| SMILES | C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC |
| InChIKey | UDGHUYMQCJZOHS-BUPAAZKASA-N |
Product Overview
Esculentagenin (CAS 140231-40-9), with molecular formula C31H46O8 and molecular weight 546.32 g/mol. IUPAC: (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid.
Chemical Property Profile of Esculentagenin
Property Insights of Esculentagenin
The XLogP value of 3.4 indicates that Esculentagenin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting Esculentagenin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Esculentagenin has 4 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 Esculentagenin?
The CAS number of Esculentagenin is 140231-40-9.
What is the molecular formula of Esculentagenin?
The molecular formula of Esculentagenin is C31H46O8.
What is the molecular weight of Esculentagenin?
The molecular weight of Esculentagenin is 546.32 g/mol.
Where can I buy Esculentagenin?
You can request a quote for Esculentagenin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Esculentagenin?
Yes, KEHONG BIO provides custom synthesis services for Esculentagenin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.