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3β,5α-Cholic acid-d5

CAT: 0926-QAA07387-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-QAA07387-01Size:25 mg
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CAS Number
15073-87-7
Smiles
CC (CCC (=O) O) C1CCC2C1 (C (CC3C2C (CC4C3 (CCC (C4) O) C) O) O) C
Molecular Formula
C24H40O5
Molecular Weight
408.6 g/mol
Controlled
No

Chemical Information

3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid

3b,7a,12a-Trihydroxy-5a-Cholanoic acid is a bile acid.

CAS Number15073-87-7
PubChem CID5283875
IUPAC Name(4R)-4-[(3S,5R,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]pentanoic acid
Molecular FormulaC24H40O5
Molecular Weight408.6
XLogP3.6
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity637
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
InChI
InChI=1S/C24H40O5/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)/t13-,14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
BHQCQFFYRZLCQQ-OJGXVJBCSA-N
Chemical Structure
2D Structure
2D structure of 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic Acid
CAS: 15073-87-7
CID: 5283875
Formula: C24H40O5
MW: 408.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass408.28757437
Monoisotopic Mass408.28757437
Topological Polar Surface Area98 Ų
Heavy Atom Count29
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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