3-Hydroxycholan-24-oic acid; (3α,5β)-form, N-(2-Sulfoethyl)amide
AlkaPlorer ID: AK301030
Synonym: 2-[(3-Hydroxy-24-oxocholan-24-yl)amino]ethanesulfonic acid, Taurolithocholic acid
IUPAC Name: 2-[4-(3-hydroxy-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)C3CCC12C
InChI: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1
InChIKey: QBYUNVOYXHFVKC-UHFFFAOYSA-M
Source
Properties Information
Molecule Weight: 482.7070000000004
TPSA？: 106.53
MolLogP？: 4.0839000000000025
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 4
Activities Information
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