Structure Database (LMSD)
Common Name
Estradiol-17alpha
Systematic Name
estra-1,3,5(10)-triene-3,17α-diol
Synonyms
LM ID
LMST02010029
Formula
Exact Mass
Calculate m/z
272.17763
Sum Composition
Status
Active
3D model of Estradiol-17alpha
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VOXZDWNPVJITMN-SFFUCWETSA-N
InChi (Click to copy)
InChI=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)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@H](O)[C@@]1(C)CC[C@]1([H])C3C=CC(O)=CC=3CC[C@@]21[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
269.28
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
3.90
Molar Refractivity
79.24
Admin
Created at
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Updated at
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