Deoxycholic acid 3-sulfate

HCID 128752

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Basic information

CAS: 67030-48-2
Standard SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ARGCPGOJOKCMSW-LLQZFEROSA-N
Molecular formula: C24H40O7S
Average molar mass: 472.6 g/mol
Monoisotopic mass: 472.24947478

Overview

RN given refers to (3alpha, 5beta, 12alpha)-isomer

Names & identifiers

Preferred name: Deoxycholic acid 3-sulfate
IUPAC: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-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

67030-48-23alpha-Sulfooxy-12alpha-hydroxy-5beta-cholan-24-oic acidDTXSID101311813RefChem:919872DTXCID0017416333 alpha-sulfooxy-12 alpha-hydroxy-5 beta-cholan-24-oic acid3-Sulfodeoxycholic acidDeoxycholic acid 3-sulfate(3alpha,5beta,12alpha)-12-hydroxy-3-(sulfooxy)cholan-24-oic acidST 24:1;O4;S(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidorb3132322

Show more names

SCHEMBL1654267NS00120198H51227T207843(3|A,5|A,12|A)-12-Hydroxy-3-(sulfooxy)cholan-24-oic acid12alpha-Hydroxy-3alpha-(sulfooxy)-5beta-cholan-24-oic acid(3A,5B,12A)- 12-HYDROXY-CHOLAN-24-OIC ACID-3-(SULFOOXY)Cholan-24-oic acid, 12-hydroxy-3-(sulfooxy)-, (3alpha,5beta,12alpha)-

Database identifiers

CAS: 67030-48-2
PubChem CID: 128752
DTXSID

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 130 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 823

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