Structure database (LMSD)

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LM IDLMST01031044
Common NameFicisterol
Systematic Name23-ethyl-24-methyl-27-norcholesta-5,25-dien-3β-ol
Synonyms-
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 CID52931358
CHEBI ID173006
InChIKeyDPYKOZVWDOMMAH-CYACLDDTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-7-19(3)21(8-2)17-20(4)25-11-12-26-24-10-9-22-18-23(30)13-15-28(22,5)27(24)14-16-29(25,26)6/h7,9,19-21,23-27,30H,1,8,10-18H2,2-6H3/t19?,20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC(CC)C(C=C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.09Molar
Refractivity
128.63