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Allocholic Acid Impurity 1

CAT: 1299-RM-A123101-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A123101-01Size:10 mg
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CAS Number
14772-99-7
Synonyms
Methyl (R) -4- ((5R,7R,8R,9S,10S,12S,13R,14S,17R) -7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate
Molecular Formula
C25H40O5
Molecular Weight
420.59
Target Alternative Name
Allocholic Acid
Product Name Synonym
Methyl (R) -4- ((5R,7R,8R,9S,10S,12S,13R,14S,17R) -7,12-dihydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoate

Chemical Information

Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
CAS Number14772-99-7
PubChem CID11122654
IUPAC Namemethyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC25H40O5
Molecular Weight420.6
XLogP3.5
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity691
SMILES
C[C@H](CCC(=O)OC)[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(CCC(=O)C4)C)O)O)C
InChI
InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-15,17-21,23,27-28H,5-13H2,1-4H3/t14-,15+,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
InChIKey
CIZOGAIBGCZRCL-PXOOZVEKSA-N
Chemical Structure
2D Structure
2D structure of Methyl 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oate
CAS: 14772-99-7
CID: 11122654
Formula: C25H40O5
MW: 420.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass420.28757437
Monoisotopic Mass420.28757437
Topological Polar Surface Area83.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity691
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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Alternative Products

CatalogName
C8636-1Allocholic acid
TRC-S443150-5MG(3-Sulfooxy)-Allocholic Acid Disodium Salt
A1358-45Allocholic Acid (3-a,7-a,12-a-Trihydroxy-5-a-cholanoic Acid)

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