Structure database (LMSD)

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LM IDLMST01050017
Common Name25-Methyl-24-isopropenyl-cholesterol
Systematic Name25-Methyl-24-isopropenyl-cholest-5-en-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 CID52931412
InChIKeyXSDDNSUCLCIHER-PIANLKICSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H52O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)
15-17-30(22,7)28(24)16-18-31(26,27)8/h10,21,23-28,32H,1,9,11-19H2,2-8H3/t21-,23+
,24+,25?,26-,27+,28+,30+,31-/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)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