Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010053
Common Name6-Ketoestriol
Systematic Name-
Synonyms-
Exact Mass
302.1518 (neutral)    Calculate m/z:
FormulaC18H22O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID44263332
HMDB IDHMDB00530
InChIKeyPYFIDTBVOMQKDC-UPASLHODSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)1
7(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17-,18+/m
1/s1
SMILES[C@@]12([H])CC(=O)C3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](O)[C@H](O)C[C@@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings4Aromatic Rings1Rotatable Bonds0
 van der Waals
Molecular Volume
284.22Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP2.79Molar
Refractivity
81.77