石胆酸3-O-葡糖苷酸
TL;DR: 石胆酸3-O-葡糖苷酸 (CAS 79028-57-2) is a chemical compound with molecular formula C30H48O9 and molecular weight 552.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
石胆酸3-O-葡糖苷酸
(2S,3S,4S,5R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Lithocholate 3-O-glucuronide, Lithocholic acid glucuronide, Lithocholic acid 3-O-glucuronide, Lithocholic acid 3-glucuronide, Lithocholate 3-O-beta-D-glucuronide
| Molecular Formula | C30H48O9 |
|---|---|
| Molecular Weight | 552.33 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 154.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Exact Mass | 552.32983 |
| Heavy Atoms | 39 |
| Complexity | 926.0 |
Chemical Identifiers
| CAS Number | 79028-57-2 |
|---|---|
| SMILES | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C |
| InChIKey | GIQXKAXWRLHLDD-VOJQCDQYSA-N |
Product Overview
石胆酸3-O-葡糖苷酸 (CAS 79028-57-2), with molecular formula C30H48O9 and molecular weight 552.33 g/mol. IUPAC: (2S,3S,4S,5R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of 石胆酸3-O-葡糖苷酸
Property Insights of 石胆酸3-O-葡糖苷酸
The XLogP value of 4.9 indicates that 石胆酸3-O-葡糖苷酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 154.0 Ų indicates high polarity, suggesting 石胆酸3-O-葡糖苷酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 石胆酸3-O-葡糖苷酸 has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 石胆酸3-O-葡糖苷酸?
The CAS number of 石胆酸3-O-葡糖苷酸 is 79028-57-2.
What is the molecular formula of 石胆酸3-O-葡糖苷酸?
The molecular formula of 石胆酸3-O-葡糖苷酸 is C30H48O9.
What is the molecular weight of 石胆酸3-O-葡糖苷酸?
The molecular weight of 石胆酸3-O-葡糖苷酸 is 552.33 g/mol.
Where can I buy 石胆酸3-O-葡糖苷酸?
You can request a quote for 石胆酸3-O-葡糖苷酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 石胆酸3-O-葡糖苷酸?
Yes, KEHONG BIO provides custom synthesis services for 石胆酸3-O-葡糖苷酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.