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Obeticholic Acid Impurity B

CAT: 1299-RM-O022002-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O022002-01Size:10 mg
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CAS Number
1947343-07-8
Synonyms
(R) -4- ((3R,5R,7S,8S,9S,10R,13R,14S,17R, E) -6-ethylidene-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid
Molecular Formula
C26H42O4
Molecular Weight
418.61
Target Alternative Name
Obeticholic Acid
Product Name Synonym
(R) -4- ((3R,5R,7S,8S,9S,10R,13R,14S,17R, E) -6-ethylidene-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid

Chemical Information

6-Ethylidene obeticholic acid
CAS Number1947343-07-8
PubChem CID126455624
IUPAC Name(4R)-4-[(3R,5R,6E,7S,8S,9S,10R,13R,14S,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC26H42O4
Molecular Weight418.6
XLogP4.8
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity701
SMILES
C/C=C/1\[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
InChI
InChI=1S/C26H42O4/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/h5,15-16,18-21,23-24,27,30H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
InChIKey
NJXXWLPIJNFPHG-VFDZYYAVSA-N
Chemical Structure
2D Structure
2D structure of 6-Ethylidene obeticholic acid
CAS: 1947343-07-8
CID: 126455624
Formula: C26H42O4
MW: 418.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.6
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass418.30830982
Monoisotopic Mass418.30830982
Topological Polar Surface Area77.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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