Secoisobryononic acid
TL;DR: Secoisobryononic acid (CAS 162898-23-9) is a chemical compound with molecular formula C30H46O4 and molecular weight 470.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4aR,4bS,6aR,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic acid
Also Known As: Secoisobryononic acid, (1S,2S,4bS,6aS,9R,10aR,10bS,12aR)-9-Carboxy-1,2,3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid, (3R,4aR,4bS,6aR,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid, (3R,4aR,4bS,6aR,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic acid, RefChem:68420
| Molecular Formula | C30H46O4 |
|---|---|
| Molecular Weight | 470.34 g/mol |
| LogP | 7.4936 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 470.3396 |
| Heavy Atoms | 34 |
| Complexity | 934.08984 |
Chemical Identifiers
| CAS Number | 162898-23-9 |
|---|---|
| SMILES | CC(=C)[C@@H]1CC=C2[C@@H]([C@@]1(C)CCC(=O)O)CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C[C@](CC4)(C)C(=O)O)C)C)C |
Product Overview
Secoisobryononic acid (CAS 162898-23-9), with molecular formula C30H46O4 and molecular weight 470.34 g/mol. IUPAC: (3R,4aR,4bS,6aR,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic acid.
Chemical Property Profile of Secoisobryononic acid
Property Insights of Secoisobryononic acid
The XLogP value of 7.4936 indicates that Secoisobryononic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Secoisobryononic acid. Following Lipinski's Rule of Five, Secoisobryononic acid has 2 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Secoisobryononic acid?
The CAS number of Secoisobryononic acid is 162898-23-9.
What is the molecular formula of Secoisobryononic acid?
The molecular formula of Secoisobryononic acid is C30H46O4.
What is the molecular weight of Secoisobryononic acid?
The molecular weight of Secoisobryononic acid is 470.34 g/mol.
Where can I buy Secoisobryononic acid?
You can request a quote for Secoisobryononic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Secoisobryononic acid?
Yes, KEHONG BIO provides custom synthesis services for Secoisobryononic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.