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Basic information
- CAS
30635-00-8- Standard SMILES
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C- InChIKey
KXGVEGMKQFWNSR-UHFFFAOYSA-N- Molecular formula
- C24H40O4
- Average molar mass
- 392.6 g/mol
- Monoisotopic mass
- 392.29265975
Names & identifiers
- Preferred name
- Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-
- IUPAC
- 4-(3,12-dihydroxy-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
Names & synonyms
30635-00-84-(3,12-dihydroxy-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 acidCholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-DTXSID30274393Cholan-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-4-(3,12-dihydroxy-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 acidRefChem:333928DTXCID002258723,12-Dihydroxycholan-24-oic acid4-{7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acidDeoxycholic acid [M+H]+orb3140508
Show more names
SCHEMBL2735036DTXSID70859123KXGVEGMKQFWNSR-UHFFFAOYSA-NHMS5083E16BAA91255NSC224323s4689AKOS002391126
Database identifiers
- CAS
30635-00-8、83-44-3
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 605
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-
Deoxycholic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-: Human health tier I assessment
Regulatory information
Regulatory Information
Chemical: Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-
Deoxycholic acid: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-: ACTIVE
Related reactions
1 records
Compound notes
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