Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02010038
Common NameEstramustine (W)
Systematic Nameestra-1,3,5(10)-triene-3,17β-diol, 3-[bis(2-chloroethyl)carbamate]
Synonyms-
Exact Mass
439.1681 (neutral)    Calculate m/z:
FormulaC23H31Cl2NO3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID259331
KEGG IDC11228
HMDB IDHMDB0015327
InChIKeyFRPJXPJMRWBBIH-RBRWEJTLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15
(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,2
1+,23+/m1/s1
SMILESC1C(=CC2=C(C=1)[C@@]1([H])CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CC2)OC(N(CCC
l)CCCl)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings1Rotatable Bonds7
 van der Waals
Molecular Volume
403.35Topological Polar
Surface Area
49.77Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP6.61Molar
Refractivity
118.57