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Sodium Deoxycholate Monohydrate

CAT: 0127-OR1025136-02Size: 25 gDry Ice: NoHazardous: No
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CAS Number
145224-92-6
Synonyms
Sodium; (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]pentanoate; hydrate
Purity
99%
Smiles
C[C@H](CCC(=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+]

Chemical Information

Sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate--water (1/1/1)
CAS Number145224-92-6
PubChem CID23679071
IUPAC Namesodium;(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]pentanoate;hydrate
Molecular FormulaC24H41NaO5
Molecular Weight432.6
Topological Polar Surface Area81.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity612
SMILES
C[C@H](CCC(=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/C24H40O4.Na.H2O/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);;1H2/q;+1;/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;;/m1../s1
InChIKey
NDVHNZISGVSFMP-WTCAICSISA-M
Chemical Structure
2D Structure
2D structure of Sodium (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oate--water (1/1/1)
CAS: 145224-92-6
CID: 23679071
Formula: C24H41NaO5
MW: 432.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass432.28516869
Monoisotopic Mass432.28516869
Topological Polar Surface Area81.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity612
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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FD47400-01Sodium deoxycholate monohydrate
466263-01Sodium Deoxycholate Monohydrate discontinued. See 241997
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241997-01Sodium Deoxycholate, Monohydrate 99+% discontinued. See 241996
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