Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010007
Common Name-
Systematic Name3-hydroxy-estra-1,3,5(10),6,8-pentaen-17-one
Synonyms-
Exact Mass
266.1307 (neutral)    Calculate m/z:
FormulaC18H18O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
LIPIDBANK IDSST0063
PubChem CID444865
CAYMAN ID23322
InChIKeyPDRGHUMCVRDZLQ-WMZOPIPTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)2
0/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
SMILESC1C2C3CC[C@]4(C)C(=O)CC[C@@]4([H])C=3C=CC=2C=C(O)C=1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings2Rotatable Bonds0
 van der Waals
Molecular Volume
250.46Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP3.94Molar
Refractivity
79.02