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Isoallolithocholic acid

CAT: 0607-C8602-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-C8602-5Size:5 mg
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Description
A stereoisomeric derivative of Lithocholic acid and belongs to secondary bile acids
CAS Number
2276-93-9
Synonyms
3β-Hydroxy-5α-cholanic acid
Molecular Formula
C24H40O3
Molecular Weight
376.57
Storage Conditions
Store at -20°C for 3 years.
Physical Properties
A solid

Chemical Information

Isoallolithocholic Acid

Isoallolithocholic acid is a bile acid.

CAS Number2276-93-9
PubChem CID94228
IUPAC Name(4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-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
XLogP6.3
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(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C24H40O3/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/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
SMEROWZSTRWXGI-XBESLWPFSA-N
Chemical Structure
2D Structure
2D structure of Isoallolithocholic Acid
CAS: 2276-93-9
CID: 94228
Formula: C24H40O3
MW: 376.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.6
XLogP36.3
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

CatalogName
HY-B0172A-01Isoallolithocholic acid
HY-B0172AR-01Isoallolithocholic acid (Standard)
HY-B0172AS1-01Isoallolithocholic acid-d4
HY-B0172AS-01Isoallolithocholic acid-d2
AR-C07470-01Isoallolithocholic Acid Lithium Salt
AR-C02713-01Isoallolithocholic Acid (5-alfa-Cholanic Acid-3-beta-ol)
OR1071368-01Acid-apeg6-acid
MBS6083807-01Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
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