Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01050012
Common Name24-Ethyl-24-methyl-22E-dehydrocholesterol
Systematic Name24-Ethyl-24-methyl-cholesta-5,22E-dien-3β-ol
Synonyms-
Exact Mass
440.4018 (neutral)    Calculate m/z:
FormulaC31H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassC24-propyl sterols and derivatives [ST0105]
PubChem CID52931410
InChIKeyVZAJOAYUEZNJRD-VFROHJSRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H52O/c1-8-16-29(5,21(2)3)17-13-22(4)26-11-12-27-25-10-9-23-20-24(32)
14-18-30(23,6)28(25)15-19-31(26,27)7/h9,13,17,21-22,24-28,32H,8,10-12,14-16,18-2
0H2,1-7H3/b17-13+/t22-,24+,25+,26-,27+,28+,29?,30+,31-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/C(C)(CCC)C(C)C)CC[C@@
]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
ReferencesOphirasterol, a new C31 sterol from the marine sponge Topsentia ophiraphidites
G.J. Calderon et al. Steroids Volume 69, Issue 2, February 2004, Pages 93-100
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
498.93Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.87Molar
Refractivity
137.87