Structure Database (LMSD)
Common Name
11-Oxo-androsterone glucuronide
Systematic Name
Synonyms
LM ID
LMST05010032
Formula
Exact Mass
Calculate m/z
480.235935
Sum Composition
Status
Curated
3D model of 11-Oxo-androsterone 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)
QTXWOOLAHRQMGZ-KYRWCVLKSA-N
InChi (Click to copy)
InChI=1S/C25H36O9/c1-24-8-7-12(33-23-20(30)18(28)19(29)21(34-23)22(31)32)9-11(24)3-4-13-14-5-6-16(27)25(14,2)10-15(26)17(13)24/h11-14,17-21,23,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12-,13+,14+,17-,18+,19+,20-,21+,23-,24+,25+/m1/s1
SMILES (Click to copy)
O([C@H]1C[C@@]2([H])CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC(=O)[C@]3([H])[C@@]2(C)CC1)[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
450.45
Topological Polar Surface Area
152.66
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
9
logP
2.77
Molar Refractivity
119.39
Admin
Created at
-
Updated at
23rd Nov 2021