Structure Database (LMSD)
Common Name
16alpha,17beta-Estriol 17-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,16α,17β-triol 17-D-glucuronide
Synonyms
LM ID
LMST05010019
Formula
Exact Mass
Calculate m/z
464.204635
Sum Composition
Status
Active
3D model of 16alpha,17beta-Estriol 17-(beta-D-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)
CZGFLAQOJPXVRV-FLVROIOLSA-N
InChi (Click to copy)
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1
SMILES (Click to copy)
[C@H]1([C@@H](O)[C@@H]([C@H](O[C@H]1O[C@@H]1[C@]2(C)[C@]([H])([C@@]3([H])[C@]([H])(CC2)C2C(CC3)=CC(O)=CC=2)C[C@H]1O)C(O)=O)O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
5
Aromatic Rings
1
Rotatable Bonds
3
Van der Waals Molecular Volume
419.61
Topological Polar Surface Area
158.98
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
2.50
Molar Refractivity
116.89
Admin
Created at
-
Updated at
23rd Nov 2021