Structure Database (LMSD)
Common Name
2-hydroxyestrone sulfate
Systematic Name
[(13S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms
LM ID
LMST05020040
Status
Active
Exact Mass
Calculate m/z
366.113712
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DTMWSKSAMRZGQH-JPVZDGGYSA-N
InChi (Click to copy)
InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)/t11-,12+,14-,18-/m0/s1
SMILES (Click to copy)
S(=O)(=O)(O)OC1=C(C=C2C(=C1)CC[C@]1([H])[C@]2([H])CC[C@]2(C)C(CC[C@]21[H])=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
320.31
Topological Polar Surface Area
100.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
4.25
Molar Refractivity
89.81
Admin
Created at
-
Updated at
3rd Aug 2022