Glycocholic acid hydrate

Catalog	DGS1192657832
CAS	1192657-83-2
Structure
Synonyms	3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(carboxymethyl)amide
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]acetic acid;hydrate
Molecular Weight	465.62 (anhydrous basis)
Molecular Formula	C26H43NO6·xH₂O
Canonical SMILES	CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O
InChI	InChI=1S/C26H43NO6.H₂O/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);1H2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1
InChI Key	WDKPRHOCWKLQPK-ZUHYDKSRSA-N
Purity	≥97%
Appearance	Powder
Complexity	759
Exact Mass	483.31960277
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	6
Isomeric SMILES	C[C@H](CCC(=O)NCC(=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.O
MDL Number	MFCD06408004
Monoisotopic Mass	483.31960277
Rotatable Bond Count	6
Shipping	Ambient temperature
Storage Conditions	Room temperature
Topological Polar Surface Area	128 Ų