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
Main
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]
References
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
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Created at
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Updated at
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