3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid
TL;DR: 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid (CAS 109237-05-0) is a chemical compound with molecular formula C40H56O7 and molecular weight 648.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Also Known As: 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid, 3beta-Hydroxy-24-[(3-methoxy-4-hydroxy-trans-cinnamoyl)oxy]urs-12-en-28-oic acid, (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, (1S,2R,4AS,6AS,6BR,8AR,9S,10S,12AR,12BR,14BS)-10-HYDROXY-9-({[(2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOYL]OXY}METHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID, Urs-12-en-28-oic acid, 3-hydroxy-23-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-, (3b,4b(E))-
| Molecular Formula | C40H56O7 |
|---|---|
| Molecular Weight | 648.40 g/mol |
| LogP | 8.0404 |
| Topological Polar Surface Area | 113.29 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 648.4026 |
| Heavy Atoms | 47 |
| Complexity | 1480.4502 |
Chemical Identifiers
| CAS Number | 109237-05-0 |
|---|---|
| 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]([C@]5(C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
Product Overview
3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid (CAS 109237-05-0), with molecular formula C40H56O7 and molecular weight 648.40 g/mol. IUPAC: (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.
Chemical Property Profile of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid
Property Insights of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid
The XLogP value of 8.0404 indicates that 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.29 Ų falls within the moderate polarity range, balancing permeability and solubility for 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid. Following Lipinski's Rule of Five, 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid?
The CAS number of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid is 109237-05-0.
What is the molecular formula of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid?
The molecular formula of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid is C40H56O7.
What is the molecular weight of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid?
The molecular weight of 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid is 648.40 g/mol.
Where can I buy 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid?
You can request a quote for 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid?
Yes, KEHONG BIO provides custom synthesis services for 3beta-Hydroxy-23-trans-ferulyloxyurs-12-en-28-oic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.