Cholaic Acid

CAS No.:81-24-3
Synonyms:
Cholyltaurine 
Taurocholate 
Cholaic acid
TAUROCHOLIC ACID 
N-Choloyltaurine
Acidum cholatauricum
Taurine, N-choloyl-
Choloyl-taurine
Taurine Cholate 
Cholic acid taurine conjugate
Properties Computed from Structure:
Molecular Weight 515.703 [g/mol] 
Molecular Formula C26H45NO7S 
XLogP 2.7 
H-Bond Donor 5 
H-Bond Acceptor 7 
Rotatable Bond Count 7 
Tautomer Count 2 
Exact Mass 515.291673 
MonoIsotopic Mass 515.291673 
Topological Polar Surface Area 144 
Heavy Atom Count 35 
Formal Charge 0 
Complexity 891 
Isotope Atom Count 0 
Defined Atom StereoCenter Count 11 
Undefined Atom StereoCenter Count 0 
Defined Bond StereoCenter Count 0 
Undefined Bond StereoCenter Count 0 
Covalently-Bonded Unit Count 1 
Descriptors Computed from Structure:
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
Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
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
InChI: InChI=1/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/f/h27,32H