Structure Database (LMSD)
Common Name
15-hydroxynorandrostene-3,17-dione glucuronide
Systematic Name
Synonyms
LM ID
LMST05010033
Formula
Exact Mass
Calculate m/z
464.204635
Sum Composition
Status
Active
3D model of 15-hydroxynorandrostene-3,17-dione glucuronide
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)
ADQUXZRKOKKULD-CZOXBATISA-N
InChi (Click to copy)
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3=CC(=O)CC[C@]3([H])[C@@]1([H])CC[C@]1(C)C(=O)C[C@H](O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
430.51
Topological Polar Surface Area
152.66
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
2.30
Molar Refractivity
114.75
Admin
Created at
-
Updated at
23rd Nov 2021