Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010444
Common Name3β,4β-dihydroxycholesta-5-ene-23-one
Systematic Name3β,4β-dihydroxycholest-5(6)-en-23-one
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID102132224
InChIKeyMPFFNRTVAMJUPV-JTYQBHNOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-16(2)14-18(28)15-17(3)20-8-9-21-19-6-7-23-25(30)24(29)11-13-27(23,5)22(19)10-12-26(20,21)4/h7,16-17,19-22,24-25,29-30H,6,8-15H2,1-5H3/t17-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1
Click to highlight InChI
SMILES
[C@]12(CC=C3[C@@H](O)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(=O)CC(C)C)CC[C@@]21[H])[H]
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.11Molar
Refractivity
121.86