Structure Database (LMSD)
Common Name
6-dehydrotestosterone 17-glucosiduronic acid
Systematic Name
3-oxoandrosta-4,6-dien-17β-yl β-D-glucopyranosiduronic acid
Synonyms
- 6,7-didehydrotestosterone O-glucuronide
- 6-dehydrotestosterone O-glucuronide
LM ID
LMST05010024
Formula
Exact Mass
Calculate m/z
462.22537
Sum Composition
Status
Active
3D model of 6-dehydrotestosterone 17-glucosiduronic acid
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)
GCIVSXAHMONYLO-HMAFJQTKSA-N
InChi (Click to copy)
InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([C@]([C@@]12C)([H])CC[C@]1(C)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O2)CC[C@@]31[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
439.02
Topological Polar Surface Area
135.59
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
3.29
Molar Refractivity
118.88
Admin
Created at
-
Updated at
-