Sodium taurochenodeoxycholate

Catalog Number	ACM6009989
CAS	6009-98-9
Structure
Synonyms	Taurochenodeoxycholic acid sodium salt
IUPAC Name	Sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]pentanoyl]amino]ethanesulfonate
Molecular Weight	521.7
Molecular Formula	C26H44NNaO6S
Canonical SMILES	CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
InChI	InChI=1S/C26H45NO6S.Na/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);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
InChI Key	IYPNVUSIMGAJFC-HLEJRKHJSA-M
Melting Point	165-175 °C
Purity	97%
Complexity	864
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	10
Exact Mass	521.27870358
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isomeric SMILES	C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
Monoisotopic Mass	521.27870358
Rotatable Bond Count	7
Topological Polar Surface Area	135 Ų

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Sodium taurochenodeoxycholate (6009-98-9)

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