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
Main
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
References
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