Structure Database (LMSD)
Common Name
Dehydroisoandrosterone 3-glucuronide
Systematic Name
Synonyms
- (3S,4S,5R,6R)-6-({2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
LM ID
LMST05010064
Formula
Exact Mass
Calculate m/z
464.24102
Sum Composition
Status
Active
3D model of Dehydroisoandrosterone 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)
GLONBVCUAVPJFV-CVOZWCCLSA-N
InChi (Click to copy)
InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/t13?,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES (Click to copy)
O=C1CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CCC(CC3=CC[C@]12[H])O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
441.66
Topological Polar Surface Area
135.59
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
8
logP
3.51
Molar Refractivity
118.97
Admin
Created at
-
Updated at
3rd Jan 2024