Structure database (LMSD)

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LM IDLMST01040159
Common Name28-methylxestosterol
Systematic Name24E-ethylidene-26,27-dimethylcholest-5-en-3β-ol
Synonyms-
Exact Mass
440.4018 (neutral)    Calculate m/z:
FormulaC31H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
PubChem CID52931384
InChIKeyGNRQRRXRRQIRHQ-IOLMJGDPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9+/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC/C(=C\C)/C(CC)CC)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
ReferencesH. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
498.93Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP9.01Molar
Refractivity
137.94