Methyl benthamate
TL;DR: Methyl benthamate (CAS 14511-72-9) is a chemical compound with molecular formula C31H50O4 and molecular weight 486.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Methyl benthamate, Methyl pomolate, Pomolic acid acetate, Pomolic acid methyl ester, Benthamic acid methyl ester
| Molecular Formula | C31H50O4 |
|---|---|
| Molecular Weight | 486.37 g/mol |
| LogP | 6.3 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 486.3709 |
| Heavy Atoms | 35 |
| Complexity | 938.0 |
Chemical Identifiers
| CAS Number | 14511-72-9 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC |
| InChIKey | KVKFKYPXEAKDHI-VCZXUFQISA-N |
Product Overview
Methyl benthamate (CAS 14511-72-9), with molecular formula C31H50O4 and molecular weight 486.37 g/mol. IUPAC: methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
Chemical Property Profile of Methyl benthamate
Property Insights of Methyl benthamate
The XLogP value of 6.3 indicates that Methyl benthamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl benthamate. Following Lipinski's Rule of Five, Methyl benthamate has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methyl benthamate?
The CAS number of Methyl benthamate is 14511-72-9.
What is the molecular formula of Methyl benthamate?
The molecular formula of Methyl benthamate is C31H50O4.
What is the molecular weight of Methyl benthamate?
The molecular weight of Methyl benthamate is 486.37 g/mol.
Where can I buy Methyl benthamate?
You can request a quote for Methyl benthamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl benthamate?
Yes, KEHONG BIO provides custom synthesis services for Methyl benthamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.