Structure Database (LMSD)
Common Name
17-Beta-Estradiol-3,17-beta-sulfate
Systematic Name
estra-1,3,5(10)-triene-3,17β-diol 3,17-disulfate
Synonyms
3D model of 17-Beta-Estradiol-3,17-beta-sulfate
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)
VPLAJGAMHNQZIY-ZBRFXRBCSA-N
InChi (Click to copy)
InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1
SMILES (Click to copy)
C1=C2C(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@@H]2OS(O)(=O)=O)=CC(OS(=O)(=O)O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
359.04
Topological Polar Surface Area
127.20
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
5.70
Molar Refractivity
99.98
Admin
Created at
-
Updated at
25th Oct 2021