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5β-Cholane

CAT: 0931-T206513-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206513-01Size:10 mg
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CAS Number
80373-86-0
Target
FXR
Related Pathways
Metabolism
Bioactivity
5β-Cholane is an activator of the farnesoid X receptor (FXR) . It is used in research related to cholesterol and lipid-associated diseases.
Smiles
C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](CC3)(CCCC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC)C)[H])[H]
Molecular Formula
C24H42
Molecular Weight
330.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cholane

5beta-cholane is a cholane.

CAS Number80373-86-0
PubChem CID6857459
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Molecular FormulaC24H42
Molecular Weight330.6
XLogP9.7
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity453
SMILES
CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey
QSHQKIURKJITMZ-OBUPQJQESA-N
Chemical Structure
2D Structure
2D structure of Cholane
CAS: 80373-86-0
CID: 6857459
Formula: C24H42
MW: 330.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.6
XLogP39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Exact Mass330.328651340
Monoisotopic Mass330.328651340
Topological Polar Surface Area0 Ų
Heavy Atom Count24
Formal Charge0
Complexity453
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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