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3-Beta-Cholic Acid

CAT: 0572-TRC-C432605-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432605-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3338-16-7
Synonyms
Cholan-24-oic acid, 3,7,12-trihydroxy-, (3β,5β,7α,12α)-; 5β-Cholan-24-oic acid, 3β,7α,12α-trihydroxy- (8CI); 5β-Cholanic acid, 3β,7α,12α-trihydroxy- (7CI); (3β,5β,7α,12α)-3,7,12-Trihydroxycholan-24-oic acid; 3-Epicholic acid; 3β,7α,12α-Trihydroxy-5β-cholanic acid; 3β,7α,12α-Trihydroxy-5β-cholanoic acid; 3β-Cholic acid
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Molecular Formula
C24 H40 O5
Molecular Weight
408.57
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Additionnal Information
IUPAC name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
Storage Conditions
+4°C

Chemical Information

Isocholic acid

3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a bile acid, a 3beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.

CAS Number3338-16-7
PubChem CID5283870
IUPAC Name(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 FormulaC24H40O5
Molecular Weight408.6
XLogP3.6
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity637
SMILES
C[C@H](CCC(=O)O)[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(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
BHQCQFFYRZLCQQ-UXWVVXDJSA-N
Chemical Structure
2D Structure
2D structure of Isocholic acid
CAS: 3338-16-7
CID: 5283870
Formula: C24H40O5
MW: 408.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.6
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass408.28757437
Monoisotopic Mass408.28757437
Topological Polar Surface Area98 Ų
Heavy Atom Count29
Formal Charge0
Complexity637
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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