Structure Database (LMSD)
Common Name
2-Methoxyestrone 3-sulfate
Systematic Name
2-methoxy-3-hydroxy-estra-1,3,5(10)-trien-17-one 3-sulfate
Synonyms
LM ID
LMST05020006
Formula
Exact Mass
Calculate m/z
380.129362
Sum Composition
Status
Active
3D model of 2-Methoxyestrone 3-sulfate
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)
SCVLBAOQZXPGMZ-XXZHDZSNSA-N
InChi (Click to copy)
InChI=1S/C19H24O6S/c1-19-8-7-12-13(15(19)5-6-18(19)20)4-3-11-9-17(25-26(21,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H,21,22,23)/t12-,13-,15-,19+/m1/s1
SMILES (Click to copy)
[C@]12([H])CCC(=O)[C@@]1(C)CC[C@@]1([H])C3C=C(C(OS(=O)(=O)O)=CC=3CC[C@@]21[H])OC
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
337.61
Topological Polar Surface Area
89.90
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
4.55
Molar Refractivity
94.70
Admin
Created at
-
Updated at
16th Sep 2024