Structure Database (LMSD)

Common Name
Estradiol dipropionate
Systematic Name
3,17-dipropionyl-estra-1,3,5(10)-triene-3,17β-diol
Synonyms
LM ID
LMST02010040
Status
Active
Exact Mass
Calculate m/z
384.23006
Formula
C24H32O4
Abbrev
ST 24:5;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C18 steroids (estrogens) and derivatives [ST0201]

String Representations

InChiKey (Click to copy)
JQIYNMYZKRGDFK-RUFWAXPRSA-N
InChi (Click to copy)
InChI=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 (Click to copy)
[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]

References

Other Databases

KEGG ID
C13077
CHEBI ID
31560
PubChem CID
8225

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 385.38
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 5.47
Molar Refractivity 107.67

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Created at
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Updated at
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