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Basic Description
| Specifications & Purity | ≥98% |
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Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
| 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 | Trihydroxy bile acids, alcohols and derivatives |
| Alternative Parents | 7-hydroxysteroids 3-beta-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Trihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - 7-hydroxysteroid - 3-beta-hydroxysteroid - Hydroxysteroid - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. |
| External Descriptors | C24 bile acids, alcohols, and derivatives |
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Names and Identifiers
| IUPAC Name | (4R)-4-[(3S,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]pentanoic acid |
|---|---|
| INCHI | InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 |
| InChIKey | BHQCQFFYRZLCQQ-UXWVVXDJSA-N |
| Smiles | CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| Isomeric SMILES | C[C@H](CCC(=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 |
| Molecular Weight | 408.57 |
| Reaxy-Rn | 2822005 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2822005&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 408.600 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 408.288 Da |
| Monoisotopic Mass | 408.288 Da |
| Topological Polar Surface Area | 98.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 637.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 11 |
| 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 |
Solution Calculators
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