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Sodium taurodeoxycholate Hydrate

CAT: 0024-sc-253596ASize: 1 gDry Ice: NoHazardous: No
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CAS Number
207737-97-1

Chemical Information

Sodium taurodeoxycholate hydrate

Sodium taurodeoxycholate hydrate is a cholanoid. It is functionally related to a taurodeoxycholic acid.

CAS Number207737-97-1
PubChem CID23702150
IUPAC Namesodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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;hydrate
Molecular FormulaC26H46NNaO7S
Molecular Weight539.7
Topological Polar Surface Area136
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity864
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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.[Na+]
InChI
InChI=1S/C26H45NO6S.Na.H2O/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-;;/m1../s1
InChIKey
OLPIZAYYAVQETM-GGPRKOIFSA-M
Chemical Structure
2D Structure
2D structure of Sodium taurodeoxycholate hydrate
CAS: 207737-97-1
CID: 23702150
Formula: C26H46NNaO7S
MW: 539.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass539.28926826
Monoisotopic Mass539.28926826
Topological Polar Surface Area136 Ų
Heavy Atom Count36
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

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