| Pubchem Sid | 504766801 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766801 |
| Canonical Smiles | CC(CCC(=O)OC)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OC(=O)C)C)O)C |
| IUPAC Name | methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| InChIKey | FVYCOKNQUSFTBH-RFTNVYQZSA-N |
| INCHI | 1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24+,26+,27-/m1/s1 |
| Isomeric SMILES | C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)C |
| WGK Germany | 3 |
| Molecular Weight | 448.64 |
| Reaxy-Rn | 3487183 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3487183&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Bile acids, alcohols and derivatives |
| Intermediate Tree Nodes | Hydroxy bile acids, alcohols and derivatives |
| Direct Parent | Monohydroxy bile acids, alcohols and derivatives |
| Alternative Parents | Steroid esters 12-hydroxysteroids Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Monohydroxy bile acid, alcohol, or derivatives - Steroid ester - 12-hydroxysteroid - Hydroxysteroid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Dicarboxylic acid or derivatives - Cyclic alcohol - Methyl ester - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L22071054 | Certificate of Analysis | Sep 16, 2025 | C353144 |
| L22071052 | Certificate of Analysis | Sep 16, 2025 | C353144 |
| L22071050 | Certificate of Analysis | Sep 16, 2025 | C353144 |
| C2528095 | Certificate of Analysis | Oct 20, 2022 | C353144 |
| Molecular Weight | 448.600 g/mol |
|---|---|
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 448.319 Da |
| Monoisotopic Mass | 448.319 Da |
| Topological Polar Surface Area | 72.800 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 721.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 10 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
