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Chenodeoxycholic Acid-13C24

CAT: 0024-sc-506206Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-506206Size:100 mg
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CAS Number
52918-92-0

Chemical Information

Chenodeoxycholic acid-24-13C
CAS Number52918-92-0
PubChem CID102601205
IUPAC Name(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](113C)pentanoic acid
Molecular FormulaC24H40O4
Molecular Weight393.6
XLogP4.9
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity605
SMILES
C[C@H](CC[13C](=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
InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1/i21+1
InChIKey
RUDATBOHQWOJDD-NIOAGLPLSA-N
Chemical Structure
2D Structure
2D structure of Chenodeoxycholic acid-24-13C
CAS: 52918-92-0
CID: 102601205
Formula: C24H40O4
MW: 393.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.6
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass393.29601459
Monoisotopic Mass393.29601459
Topological Polar Surface Area77.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity605
Isotope Atom Count1
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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