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Deoxycholic Acid Impurity 26

CAT: 1299-RM-D221026-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D221026-01Size:10 mg
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CAS Number
1311972-97-0
Synonyms
Methyl (R) -4- ((3R,5R,8R,9S,10S,12R,13R,14S,17R) -3-acetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate
Molecular Formula
C27H44O5
Molecular Weight
448.64
Target Alternative Name
Deoxycholic Acid
Product Name Synonym
Methyl (R) -4- ((3R,5R,8R,9S,10S,12R,13R,14S,17R) -3-acetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate

Chemical Information

Deoxycholic Acid Impurity 26
CAS Number1311972-97-0
PubChem CID99601191
IUPAC Namemethyl (4R)-4-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3-acetyloxy-12-hydroxy-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 FormulaC27H44O5
Molecular Weight448.6
XLogP5.8
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity721
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)C
InChI
InChI=1S/C27H44O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19-,20+,21-,22+,23+,24-,26+,27-/m1/s1
InChIKey
FVYCOKNQUSFTBH-AFZDBXOZSA-N
Chemical Structure
2D Structure
2D structure of Deoxycholic Acid Impurity 26
CAS: 1311972-97-0
CID: 99601191
Formula: C27H44O5
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass448.31887450
Monoisotopic Mass448.31887450
Topological Polar Surface Area72.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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