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Cholic Acid Impurity 10

CAT: 1299-RM-C080310-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C080310-01Size:10 mg
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CAS Number
15073-99-1
Synonyms
Ethyl (R) -4- ((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R) -3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate
Molecular Formula
C26H44O5
Molecular Weight
436.63
Target Alternative Name
Cholic Acid
Product Name Synonym
Ethyl (R) -4- ((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R) -3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate

Chemical Information

ethyl (4R)-4-[(3R,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]pentanoate
CAS Number15073-99-1
PubChem CID95372471
IUPAC Nameethyl (4R)-4-[(3R,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]pentanoate
Molecular FormulaC26H44O5
Molecular Weight436.6
XLogP4.3
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity666
SMILES
CCOC(=O)CC[C@@H](C)[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/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16-,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey
FPDXMWHJGOCDQJ-FETCCXJJSA-N
Chemical Structure
2D Structure
2D structure of ethyl (4R)-4-[(3R,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]pentanoate
CAS: 15073-99-1
CID: 95372471
Formula: C26H44O5
MW: 436.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.6
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass436.31887450
Monoisotopic Mass436.31887450
Topological Polar Surface Area87 Ų
Heavy Atom Count31
Formal Charge0
Complexity666
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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