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Deoxycholic Acid Impurity 77

CAT: 1299-RM-U190477-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-U190477-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4472-02-0
Synonyms
Methyl (R) -4- ((3R,5R,8S,10S,13R,14S,17R) -3-acetoxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,10,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate
Molecular Formula
C27H40O5
Molecular Weight
444.61
Target Alternative Name
Deoxycholic Acid
Product Name Synonym
Methyl (R) -4- ((3R,5R,8S,10S,13R,14S,17R) -3-acetoxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,10,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate

Chemical Information

5beta-Chol-9(11)-en-24-oic acid, 3alpha-hydroxy-12-oxo-, methyl ester, acetate
CAS Number4472-02-0
PubChem CID240024
IUPAC Namemethyl (4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC27H40O5
Molecular Weight444.6
XLogP5.1
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity815
SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C=C3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C
InChI
InChI=1S/C27H40O5/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/h15-16,18-22H,6-14H2,1-5H3/t16-,18-,19-,20+,21-,22+,26+,27-/m1/s1
InChIKey
XRLBQELEYBVDHJ-QHWYEGTESA-N
Chemical Structure
2D Structure
2D structure of 5beta-Chol-9(11)-en-24-oic acid, 3alpha-hydroxy-12-oxo-, methyl ester, acetate
CAS: 4472-02-0
CID: 240024
Formula: C27H40O5
MW: 444.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.6
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass444.28757437
Monoisotopic Mass444.28757437
Topological Polar Surface Area69.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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