3-碘胆酸
TL;DR: 3-碘胆酸 (CAS 85120-90-7) is a chemical compound with molecular formula C23H38NaO5+ and molecular weight 417.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-碘胆酸
sodium (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
Also Known As: 3-Iodocholic acid, 24-Norcholan-23-oic acid, 3,7,12-trihydroxy-, monosodium salt, (3alpha,5beta,7alpha,12alpha)-, sodium (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
| Molecular Formula | C23H38NaO5+ |
|---|---|
| Molecular Weight | 417.26 g/mol |
| LogP | 0.0626 |
| Topological Polar Surface Area | 98.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 417.2617 |
| Heavy Atoms | 29 |
| Complexity | 622.0 |
Chemical Identifiers
| CAS Number | 85120-90-7 |
|---|---|
| SMILES | C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+] |
| InChIKey | PVDALWMKRCLVNO-HMKONNBLSA-N |
Product Overview
3-碘胆酸 (CAS 85120-90-7), with molecular formula C23H38NaO5+ and molecular weight 417.26 g/mol. IUPAC: sodium (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid.
Chemical Property Profile of 3-碘胆酸
Property Insights of 3-碘胆酸
The XLogP value of 0.0626 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-碘胆酸. The TPSA of 98.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-碘胆酸. Following Lipinski's Rule of Five, 3-碘胆酸 has 4 hydrogen bond donor(s) and 5 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-碘胆酸?
The CAS number of 3-碘胆酸 is 85120-90-7.
What is the molecular formula of 3-碘胆酸?
The molecular formula of 3-碘胆酸 is C23H38NaO5+.
What is the molecular weight of 3-碘胆酸?
The molecular weight of 3-碘胆酸 is 417.26 g/mol.
Where can I buy 3-碘胆酸?
You can request a quote for 3-碘胆酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-碘胆酸?
Yes, KEHONG BIO provides custom synthesis services for 3-碘胆酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.