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12beta-Hydroxy-5beta-cholan-24-oic Acid

CAT: 0572-TRC-H741070-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H741070-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
15173-23-6
Synonyms
(5β,12β)-12-Hydroxycholan-24-oic Acid; 12β-Hydroxy-5β-cholanic Acid; 12β-Hydroxy-5β-cholanoic Acid
Hazard Statement
No Data Available
Smiles
OC(CC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@@]21C)=O
Molecular Formula
C24H40O3
Molecular Weight
376.57
InChI
InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15?,16-,17-,18+,19-,20-,21+,23?,24?/m0/s1
Additionnal Information
IUPAC name: (R)-4-((5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Shipping Conditions
Room Temperature

Chemical Information

12beta-Hydroxy-5beta-cholan-24-oic Acid
CAS Number15173-23-6
PubChem CID5283812
IUPAC Name(4R)-4-[(5S,8R,9S,10S,12R,13R,14S,17R)-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]pentanoic acid
Molecular FormulaC24H40O3
Molecular Weight376.6
XLogP6.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity574
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(CCCC4)C)O)C
InChI
InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1
InChIKey
OBUOWZOYJNAMCZ-ORVKXXEISA-N
Chemical Structure
2D Structure
2D structure of 12beta-Hydroxy-5beta-cholan-24-oic Acid
CAS: 15173-23-6
CID: 5283812
Formula: C24H40O3
MW: 376.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.6
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass376.29774513
Monoisotopic Mass376.29774513
Topological Polar Surface Area57.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count9
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

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MBS6024131-01(5beta,6alpha)-6-Hydroxy-3-oxo-cholan-24-oic Acid Methyl Ester
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JH3460553α,7α-dihydroxy- (5β) -cholan-24-oic acid
AR-C02677-01(3ß,7?-dihydroxy-5ß-cholan-24-oic acid)

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