Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010012
Common Name-
Systematic Nameestra-5,7,9-triene-3β,17β-diol
Synonyms-
Exact Mass
272.1776 (neutral)    Calculate m/z:
FormulaC18H24O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
LIPIDBANK IDSST0079
PubChem CID9547216
InChIKeyQASJULPJZBSJSM-JPCVZKSESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H24O2/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/h2,4,8,12-13,16-17,19-20H,3,5-7,9-10H2,1H3/t12-,13?,16-,17-,18-/m0/s1
SMILESC1C2C3=CC[C@]4(C)[C@@H](O)CC[C@@]4([H])C3=CC=C2C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings4Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
280.18Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP3.69Molar
Refractivity
80.08