Cholaic acid

Catalog	DGS81243
CAS	81-24-3
Structure
Synonyms	Taurocholic acid
IUPAC Name	2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Molecular Weight	515.70
Molecular Formula	C26H45NO7S
InChI	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChI Key	WBWWGRHZICKQGZ-HZAMXZRMSA-N
Melting Point	125 °C
Density	1.3 g/cm³ (Predicted)
Solubility	Soluble in water, hot alcohol, ethyl acetate (slightly), and ether
Appearance	Crystalline or powder
Complexity	891
EC Number	201-336-2
Exact Mass	515.29167395
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	5
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
MDL Number	MFCD00053458
Monoisotopic Mass	515.29167395
pKa	1.42 (Predicted)
Rotatable Bond Count	7
Storage Conditions	4 °C
Topological Polar Surface Area	153 Ų
XLogP3-AA	2.2