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Deoxycholic Acid Impurity 40

CAT: 1299-RM-D221040-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D221040-01Size:10 mg
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CAS Number
24637-45-4
Synonyms
(R) -4- ((3R,5R,8S,10S,12R,13R,14S,17R) -3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,10,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid
Molecular Formula
C24H38O4
Molecular Weight
390.56
Target Alternative Name
Deoxycholic Acid
Product Name Synonym
(R) -4- ((3R,5R,8S,10S,12R,13R,14S,17R) -3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,10,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid

Chemical Information

3alpha,12beta-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid

3alpha,12beta-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid is a cholanoid.

CAS Number24637-45-4
PubChem CID5284112
IUPAC Name(4R)-4-[(3R,5R,8S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H38O4
Molecular Weight390.6
XLogP4.2
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity657
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C=C3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H38O4/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/h13-19,21,25-26H,4-12H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,21-,23+,24-/m1/s1
InChIKey
XAGTZUQUSSNQAI-MQBBQEGVSA-N
Chemical Structure
2D Structure
2D structure of 3alpha,12beta-Dihydroxy-5beta-chol-9(11)-en-24-oic Acid
CAS: 24637-45-4
CID: 5284112
Formula: C24H38O4
MW: 390.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.6
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass390.27700969
Monoisotopic Mass390.27700969
Topological Polar Surface Area77.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity657
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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