3,5,14-Trihydroxycholest-7-en-6-one
TL;DR: 3,5,14-Trihydroxycholest-7-en-6-one (CAS 3591-94-4) is a chemical compound with molecular formula C27H44O4 and molecular weight 432.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,5S,9R,10R,13R,17R)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Also Known As: Triol I, Fad semiquinone, flavin semiquinone, Riboflavin semiquinone, Riboflavine semiquinone
| Molecular Formula | C27H44O4 |
|---|---|
| Molecular Weight | 432.32 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 77.8 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 432.32397 |
| Heavy Atoms | 31 |
| Complexity | 758.0 |
Chemical Identifiers
| CAS Number | 3591-94-4 |
|---|---|
| SMILES | C[C@H](CCCC(C)C)[C@H]1CCC2([C@@]1(CC[C@H]3C2=CC(=O)[C@]4([C@@]3(CC[C@@H](C4)O)C)O)C)O |
| InChIKey | QBBDFCFQBGMQAR-JGCYWCJJSA-N |
Product Overview
3,5,14-Trihydroxycholest-7-en-6-one (CAS 3591-94-4), with molecular formula C27H44O4 and molecular weight 432.32 g/mol. IUPAC: (3S,5S,9R,10R,13R,17R)-3,5,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one.
Chemical Property Profile of 3,5,14-Trihydroxycholest-7-en-6-one
Property Insights of 3,5,14-Trihydroxycholest-7-en-6-one
The XLogP value of 4.8 indicates that 3,5,14-Trihydroxycholest-7-en-6-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 77.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,5,14-Trihydroxycholest-7-en-6-one. Following Lipinski's Rule of Five, 3,5,14-Trihydroxycholest-7-en-6-one has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,5,14-Trihydroxycholest-7-en-6-one?
The CAS number of 3,5,14-Trihydroxycholest-7-en-6-one is 3591-94-4.
What is the molecular formula of 3,5,14-Trihydroxycholest-7-en-6-one?
The molecular formula of 3,5,14-Trihydroxycholest-7-en-6-one is C27H44O4.
What is the molecular weight of 3,5,14-Trihydroxycholest-7-en-6-one?
The molecular weight of 3,5,14-Trihydroxycholest-7-en-6-one is 432.32 g/mol.
Where can I buy 3,5,14-Trihydroxycholest-7-en-6-one?
You can request a quote for 3,5,14-Trihydroxycholest-7-en-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,5,14-Trihydroxycholest-7-en-6-one?
Yes, KEHONG BIO provides custom synthesis services for 3,5,14-Trihydroxycholest-7-en-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.