Structure database (LMSD)

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LM IDLMST02010040
Common NameEstradiol dipropionate
Systematic Name3,17-dipropionyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms-
Exact Mass
384.2301 (neutral)    Calculate m/z:
FormulaC24H32O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC18 steroids (estrogens) and derivatives [ST0201]
PubChem CID8225
KEGG IDC13077
InChIKeyJQIYNMYZKRGDFK-RUFWAXPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19
)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24
+/m1/s1
SMILES[C@]12(CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1(C3C=CC(OC(=O)CC)=CC=3CC[C@@]21[H])[H])
[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
385.38Topological Polar
Surface Area
52.60Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
4
 logP5.47Molar
Refractivity
107.67