Structure database (LMSD)

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LM IDLMST01031051
Common Name4α-demethyldinosterol
Systematic Name23-methyl-ergosta-5,22E-dien-3β-ol
Synonyms22-dehydro-23,24-dimethylcholesterol; 22-dehydro-23,24R-dimethylcholesterol;
23,24R-dimethyl-cholesta-5,22E-dien-3β-ol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 29:2;O
PubChem CID13870257
InChIKeySXOOOXJHQQTJJY-UCUGPCMVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,16,18,20-21,23-27,30H,9-15,17H2,1-7H3/b19-16+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C(\C)/[C@H](C)C(C)C)CC[C@@]21[H])[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.09Molar
Refractivity
128.63