Structure Database (LMSD)
Common Name
17-Epiestriol
Systematic Name
Synonyms
LM ID
LMST02010049
Formula
Exact Mass
Calculate m/z
288.172545
Sum Composition
Status
Active
3D model of 17-Epiestriol
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)
PROQIPRRNZUXQM-PNVOZDDCSA-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)
[C@@]12([H])CCC3C=C(O)C=CC=3[C@@]1([H])CC[C@]1(C)[C@H](O)[C@H](O)C[C@@]21[H]
Other Databases
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
Admin
Created at
-
Updated at
9th Jun 2022