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Obeticholic Acid Impurity 63

CAT: 1299-RM-O022063-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O022063-01Size:10 mg
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CAS Number
1834605-28-5
Synonyms
(R) -4- ((5S,6R,8S,9S,10S,13R,14S,17R) -6-ethyl-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid
Molecular Formula
C26H40O4
Molecular Weight
416.6
Target Alternative Name
Obeticholic Acid
Product Name Synonym
(R) -4- ((5S,6R,8S,9S,10S,13R,14S,17R) -6-ethyl-10,13-dimethyl-3,7-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid

Chemical Information

(5b,6a)-6-Ethyl-3,7-dioxo-cholan-24-oic Acid
CAS Number1834605-28-5
PubChem CID132085147
IUPAC Name(4R)-4-[(5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC26H40O4
Molecular Weight416.6
XLogP5.2
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity729
SMILES
CC[C@@H]1[C@@H]2CC(=O)CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C
InChI
InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15,17-21,23H,5-14H2,1-4H3,(H,28,29)/t15-,17-,18-,19+,20+,21+,23+,25-,26-/m1/s1
InChIKey
OCZIOLLYUOEAQJ-ZOWSFIAQSA-N
Chemical Structure
2D Structure
2D structure of (5b,6a)-6-Ethyl-3,7-dioxo-cholan-24-oic Acid
CAS: 1834605-28-5
CID: 132085147
Formula: C26H40O4
MW: 416.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass416.29265975
Monoisotopic Mass416.29265975
Topological Polar Surface Area71.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity729
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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