Basic information
- CAS
121569-59-3- Standard SMILES
CC(CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O- InChIKey
MDFNVHMQCZHMCN-MJEQSDNOSA-N- Molecular formula
- C27H46O6
- Average molar mass
- 466.6 g/mol
- Monoisotopic mass
- 466.32943918
Overview
found in urine of patient with Zellweger's syndrome
Names & identifiers
- Preferred name
- 3,7,12,22-Tetrahydroxycholestanoic acid
- IUPAC
- (5R,6S)-5-hydroxy-2-methyl-6-[(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]heptanoic acid
- English name
- 3,7,12,22-tetrahydroxycholestanoic acid
- Molecular weight
- 0
Names & synonyms
3,7,12,22-Tetrahydroxycholestanoic acid121569-59-33,7,12,22-THCARefChem:91816(5R,6S)-5-hydroxy-2-methyl-6-[(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]heptanoic acidDTXSID009238663alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestanoic acid3,7,12,22-tetrahydroxycholestan-26-oic acid(22R)-3alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestan-26-oic acidCholestan-26-oic acid, 3,7,12,22-tetrahydroxy-, (3alpha,5beta,7alpha,12alpha,22R)-
Database identifiers
- CAS
121569-59-3- PubChem CID
- 129458
- DTXSID
DTXSID00923866
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 727
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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