3alpha,6beta,7beta,12beta-Tetrahydroxy-5beta-cholan-24-oic Acid
Basic information
- CAS
140852-41-1- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C- InChIKey
COCMFMBNEAMQMA-XEGXWRQYSA-N- Molecular formula
- C24H40O6
- Average molar mass
- 424.6 g/mol
- Monoisotopic mass
- 424.28248899
Names & identifiers
- Preferred name
- 3alpha,6beta,7beta,12beta-Tetrahydroxy-5beta-cholan-24-oic Acid
- IUPAC
- (4R)-4-[(3R,5R,6S,7R,8R,9S,10R,12R,13R,14S,17R)-3,6,7,12-tetrahydroxy-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
- English name
- (3a,5b,6b,7b,12b)-3,6,7,12-tetrahydroxy-Cholan-24-oic acid
- Molecular formula
- C24H40O6
- Molecular weight
- 424.57
Names & synonyms
140852-41-13alpha,6beta,7beta,12beta-Tetrahydroxy-5beta-cholan-24-oic Acid3alpha,6beta,7beta,12beta-Tetrahydroxy-5beta-cholanoic Acid(4R)-4-[(3R,5R,6S,7R,8R,9S,10R,12R,13R,14S,17R)-3,6,7,12-tetrahydroxy-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 acid3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acidSCHEMBL2547217DTXSID101197766LMST040101233a,6b,7b,12b-Tetrahydroxy-5b-cholanoate3alpha,6 beta,7 beta,12 beta-Tetrahydroxy-5 beta-cholanoic Acid(3I+/-,5I(2),6I(2),7I(2),12I(2))-3,6,7,12-Tetrahydroxycholan-24-oic acid3a,6ss,7ss,12ss-Tetrahydroxy-5ss-cholan-24-oic Acid; (3a,5ss,6ss,7ss,12ss)-3,6,7,12-Tetrahydroxycholan-24-oic Acid; (R)-4-((3R,5R,6S,7R,8R,9S,10R,12R,13R,14S,17R)-3,6,7,12-Tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic Acid
Show more names
COCMFMBNEAMQMA-XEGXWRQYSA-N3α,6β,7β,12β-Tetrahydroxy-5β-cholanoic Acid
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 668
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 602.5 · 602.5±55.0 °C(Predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
Chemistry & industry
Pharmacology
Tissue LocationsGall Bladder
Cellular LocationsExtracellular
Applications
Uses3α,6β,7β,12β-Tetrahydroxy-5β-cholanoic Acid is a bile acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…