Structure Database (LMSD)
Common Name
11-beta-hydroxyandrosterone-3-glucuronide
Systematic Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylic acid
Synonyms
LM ID
LMST05010055
Formula
Exact Mass
Calculate m/z
482.251585
Sum Composition
Status
Active
3D model of 11-beta-hydroxyandrosterone-3-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)
BRPLOVMHAFXVOQ-HUMIJZDLSA-N
InChi (Click to copy)
InChI=1S/C25H38O9/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/h11-15,17-21,23,26,28-30H,3-10H2,1-2H3,(H,31,32)/t11-,12+,13-,14-,15-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
O[C@H]1C[C@]2(C)C(CC[C@@]2([H])[C@]2([H])CC[C@@]3([H])C[C@@H](CC[C@]3(C)[C@]21[H])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
453.09
Topological Polar Surface Area
155.82
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
9
logP
2.85
Molar Refractivity
120.90
Admin
Created at
-
Updated at
23rd Nov 2021