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3-Ketolithocholic acid

CAT: 0607-C8639-1Size: 1 mgDry Ice: NoHazardous: No
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Description
A secondary metabolite produced during the metabolism of bile acids
CAS Number
1553-56-6
Product Name Alternative
(R) -4- ((5R,8R,9S,10S,13R,14S,17R) -10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) pentanoic acid
Purity
0.98
Solubility
≥52.7 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
Smiles
[H][C@@]12CC (CC[C@]1 (C) [C@]3 ([H]) [C@@] ([C@@] (CC[C@@H]4[C@@H] (CCC (O) =O) C) ([H]) [C@]4 (C) CC3) ([H]) CC2) =O
Molecular Formula
C24H38O3
Molecular Weight
374.56
Storage Conditions
Store at -20°C for 3 years.
Physical Properties
A solid

Chemical Information

Dehydrolithocholic Acid

3-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid. It is a conjugate acid of a 3-oxo-5beta-cholanate.

CAS Number1553-56-6
PubChem CID5283906
IUPAC Name(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H38O3
Molecular Weight374.6
XLogP5.8
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity613
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
KIQFUORWRVZTHT-OPTMKGCMSA-N
Chemical Structure
2D Structure
2D structure of Dehydrolithocholic Acid
CAS: 1553-56-6
CID: 5283906
Formula: C24H38O3
MW: 374.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.6
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass374.28209507
Monoisotopic Mass374.28209507
Topological Polar Surface Area54.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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