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Sodium cholate hydrate

CAT: 1489-C7590-02Size: 25 gDry Ice: NoHazardous: No
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CAT#:1489-C7590-02Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
206986-87-0
Purity
0.98

Chemical Information

Sodium cholate hydrate
CAS Number206986-87-0
PubChem CID23679061
IUPAC Namesodium;(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]pentanoate;hydrate
Molecular FormulaC24H41NaO6
Molecular Weight448.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity643
SMILES
C[C@H](CCC(=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.[Na+]
InChI
InChI=1S/C24H40O5.Na.H2O/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);;1H2/q;+1;/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;;/m1../s1
InChIKey
MUVVIYFKOVLQHL-RCVKHMDESA-M
Chemical Structure
2D Structure
2D structure of Sodium cholate hydrate
CAS: 206986-87-0
CID: 23679061
Formula: C24H41NaO6
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass448.28008331
Monoisotopic Mass448.28008331
Topological Polar Surface Area102 Ų
Heavy Atom Count31
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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