Structure Database (LMSD)
Common Name
6-Ketoestriol
Systematic Name
Synonyms
LM ID
LMST02010053
Formula
Exact Mass
Calculate m/z
302.15181
Sum Composition
Status
Active
3D model of 6-Ketoestriol
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)
PYFIDTBVOMQKDC-UPASLHODSA-N
InChi (Click to copy)
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17-,18+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC(=O)C3C=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
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
0
Van der Waals Molecular Volume
284.22
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
2.79
Molar Refractivity
81.77
Admin
Created at
-
Updated at
-