Basic information
- Standard SMILES
CC(C)=CCC[C@@H](C)C1CCC2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3- InChIKey
MYWAIWDQTCHPTH-YCIQJMEESA-N- Molecular formula
- C29H46O3
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.34469533
Overview
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol is a triterpenoid.
Names & identifiers
- Preferred name
- 4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol
- IUPAC
- (3S,4S,5R,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
Names & synonyms
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-olDTXSID101343367RefChem:1071738DTXCID4017722624alpha-Methylzymosterol-4-carboxylateCHEBI:168659(3S,4S,5R,10S,13R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
Database identifiers
- PubChem CID
- 23724596
- DTXSID
DTXSID101343367- ChEBI
CHEBI:168659
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 820
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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