Structure database (LMSD)

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LM IDLMST01040150
Common Name-
Systematic Name4α-methyl-24-ethyl-5α-cholest-22-en-3β-ol
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 30:1;O
PubChem CID42608416
InChIKeyHSWOGZWSFVSUII-HMPNFNEUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h9-10,19-28,31H,8,11-18H2,1-7H3/b10-9+/t20-,21+,22?,23?,24-,25+,26+,27+,28+,29-,30+/m1/s1
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SMILES
C1C[C@]2(C)[C@]3([H])C(CC[C@@]2([H])[C@H](C)[C@H]1O)[C@]1([H])CC[C@]([H])([C@]([H])(C)/C=C/C(CC)C(C)C)[C@@]1(C)CC3
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
484.27Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.41Molar
Refractivity
133.21