Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01050014
Common Name24-Isopropyl-cholesterol
Systematic Name24-isopropyl-cholest-5-en-3β-ol
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassC24-propyl sterols and derivatives [ST0105]
PubChem CID14079080
InChIKeyMVDZEJXAUJRFGW-XKTYQPJFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H52O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-
16-29(22,6)28(25)15-17-30(26,27)7/h9,19-21,23-28,31H,8,10-18H2,1-7H3/t21-,23+,25
+,26-,27+,28+,29+,30-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(C(C)C)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 Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
484.27Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.56Molar
Refractivity
133.28