Products for Research Use Only
RegisterLogin

3alpha,7beta,12beta-Trihydroxy-5beta-cholanoic Acid

CAT: 0572-TRC-T795140-100MGSize: 100 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0572-TRC-T795140-100MGSize:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
81938-67-2
Synonyms
3α,7β,12β-Trihydroxy-5β-cholanic Acid; (3α,5β,7β,12β)-3,7,12-Trihydroxycholan-24-oic Acid
Hazard Statement
No Data Available
Smiles
O[C@@H]1[C@]2([C@]3([C@@](C)([C@@]([C@@H](CCC(O)=O)C)(CC3)[H])[C@H](O)C[C@@]2([C@]4(C)[C@](C1)(C[C@H](O)CC4)[H])[H])[H])[H]
Molecular Formula
C24H40O5
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: (R)-4-((3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Shipping Conditions
Room Temperature

Chemical Information

(3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid

3a,7b,12b-Trihydroxy-5b-cholanoic acid is a bile acid.

CAS Number81938-67-2
PubChem CID5283872
IUPAC Name(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,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-BJOVICNYSA-N
Chemical Structure
2D Structure
2D structure of (3alpha,5beta,7beta,12beta)-3,7,12-Trihydroxycholan-24-oic acid
CAS: 81938-67-2
CID: 5283872
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

Related Products

CatalogName
TRC-T795110-200MG1beta,3alpha,7beta-Trihydroxy-5beta-cholanic Acid
TRC-H900270-100MG7beta-Hydroxy-5beta-cholanoic Acid
TRC-D447435-100MG7alpha,12beta-Dihydroxy-5beta-cholanoic Acid
TRC-D447445-100MG3beta,12beta-Dihydroxy-5beta-cholanoic Acid
TRC-T795105-10MG3alpha,6alpha,7alpha-Trihydroxy-5beta-cholanic Acid
TRC-T795105-5MG3alpha,6alpha,7alpha-Trihydroxy-5beta-cholanic Acid
TRC-T795105-25MG3alpha,6alpha,7alpha-Trihydroxy-5beta-cholanic Acid
TRC-O856885-1G3-Oxo-7Beta-hydroxy-5Beta-cholanoic Acid
TRC-O856885-100MG3-Oxo-7Beta-hydroxy-5Beta-cholanoic Acid
TRC-C292530-100MG(3alpha,5beta,7beta)-Cholane-3,7,24-triol

Alternative Products

CatalogName
MBS57542303alpha,12beta-Dihydroxycholanoic acid
FO178862-013-Oxo-5beta-cholanoic acid
RM-U190422-013,7-Dioxo-5Beta-Cholanoic Acid
167902Lithocholic acid (3alpha-Hydroxy-5beta-cholan-24-oic acid, 3alpha-Hydroxy-5beta-cholanic acid, 5beta-Cholan-24-oic acid-3alpha-ol, LCA) discontinued
4282343α,7β,12β-Trihydroxy-5β-cholanoic Acid
369334-01Cholic Acid (Cholate, Cholalin, Colalin, Cholalic acid, 3Alpha, 7Alpha, 12Alpha-Trihydroxy-5Beta-Cholanicacid, Cholsaeure)
A1358-45Allocholic Acid (3-a,7-a,12-a-Trihydroxy-5-a-cholanoic Acid)
abx185111-013Alpha-Hydroxy-7-Oxo-5Beta-Cholanic Acid
444462-01Cholanoic Acid
MBS579159712beta-acetoxycoccinic acid

Popular Products