3,7-Dihydroxycholan-24-oic acid; (3α,5β,7β)-form, N-(2-Sulfoethyl)amide
AlkaPlorer ID: AK296126
Synonym: Tauroursodeoxycholic acid
IUPAC Name: 2-[4-(3,7-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-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
InChI: InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1
InChIKey: BHTRKEVKTKCXOH-UHFFFAOYSA-M
Source
Properties Information
Molecule Weight: 498.7060000000004
TPSA？: 126.76
MolLogP？: 3.0547000000000013
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 4
Activities Information
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