Structure database (LMSD)

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LM IDLMST02010037
Common NameQuinestrol (W)
Systematic Name3-o-cyclopentyl-17α-ethinyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms-
Exact Mass
364.2402 (neutral)    Calculate m/z:
FormulaC25H32O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID9046
KEGG IDC07619
HMDB IDHMDB0015579
CHEBI ID8716
CAYMAN ID10006320
InChIKeyPWZUUYSISTUNDW-VAFBSOEGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(
17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23
+,24+,25+/m1/s1
SMILES[C@@]12([H])CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3C=CC(OC4CCCC4)=CC=3CC[C@@]21[H
]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings5Aromatic Rings1Rotatable Bonds2
 van der Waals
Molecular Volume
372.74Topological Polar
Surface Area
29.46Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP5.80Molar
Refractivity
108.75