Structure Database (LMSD)
Common Name
Estriol
Systematic Name
estra-1,3,5(10)-triene-3,16,17-triol
Synonyms
LM ID
LMST02010003
Formula
Exact Mass
Calculate m/z
288.172545
Sum Composition
Status
Active
3D model of Estriol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PROQIPRRNZUXQM-ZXXIGWHRSA-N
InChi (Click to copy)
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
SMILES (Click to copy)
C1C2[C@@]3([H])CC[C@]4(C)[C@@H](O)[C@H](O)C[C@@]4([H])[C@]3([H])CCC=2C=C(O)C=1
References
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
278.07
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
3.15
Molar Refractivity
81.14
Reactions
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Admin
Created at
-
Updated at
3rd Aug 2022