3,12-Dihydroxycholan-24-oic acid; (3α,5β,12α)-form, (2-Sulfoethyl)amide
AlkaPlorer ID: AK296130
Synonym: Taurodeoxycholic acid
IUPAC Name: 2-[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)pentanoylamino]ethanesulfonate
Structure
SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
InChI: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1
InChIKey: AWDRATDZQPNJFN-UHFFFAOYSA-M
Source
Properties Information
Molecule Weight: 498.7060000000004
TPSA？: 126.76
MolLogP？: 3.0547000000000004
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 4
Activities Information
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