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3beta,12beta-Dihydroxy-5beta-cholanoic Acid

CAT: 0572-TRC-D447445-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D447445-100MGSize:100 mg
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CAS Number
84848-09-9
Synonyms
3beta,12beta-Dihydroxy-5beta-cholanoic Acid; Cholan-24-oic acid, 3,12-dihydroxy-, (3β,5β,12β)-; 5β-Cholanic acid, 3β,12β-dihydroxy- (7CI); (3β,5β,12β)-3,12-Dihydroxycholan-24-oic acid; 3β,12β-Dihydroxy-5β-cholanic acid; 3β,12β-Dihydroxy-5β-cholanoic acid; 3,12-diepi-Deoxycholic acid; 3,12-Diepideoxy
Hazard Statement
No Data Available
Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Molecular Formula
C24 H40 O4
Molecular Weight
392.572
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
Additionnal Information
IUPAC name: (4R)-4-[(3S,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Shipping Conditions
Room Temperature

Chemical Information

3b,12b-Dihydroxy-5b-cholanoic acid

3b,12b-Dihydroxy-5b-cholanoic acid is a cholanoid.

CAS Number84848-09-9
PubChem CID5283832
IUPAC Name(4R)-4-[(3S,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H40O4
Molecular Weight392.6
XLogP4.9
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity605
SMILES
C[C@H](CCC(=O)O)[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)O)C)O)C
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
InChIKey
KXGVEGMKQFWNSR-BYGCHKRWSA-N
Chemical Structure
2D Structure
2D structure of 3b,12b-Dihydroxy-5b-cholanoic acid
CAS: 84848-09-9
CID: 5283832
Formula: C24H40O4
MW: 392.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.6
XLogP34.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass392.29265975
Monoisotopic Mass392.29265975
Topological Polar Surface Area77.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity605
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
FO178862-013-Oxo-5beta-cholanoic acid
RM-U190422-013,7-Dioxo-5Beta-Cholanoic Acid
4282613β,12β-Dihydroxy-5β-cholanoic Acid
4398987α,12β-Dihydroxy-5β-cholanoic Acid
444462-01Cholanoic Acid
MBS579159712beta-acetoxycoccinic acid
362834Deoxycholate (DC, Deoxycholic Acid, Cholanoic Acid, 3a,12a-dihydroxy-5b-cholanate)
MBS582510512beta-Acetoxyganoderic Acid theta
MBS57542303alpha,12beta-Dihydroxycholanoic acid
439908-017β-Hydroxy-5β-cholanoic Acid

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