Structure Database (LMSD)
Common Name
16alpha,17beta-Estriol 16-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,16α,17β-triol 16-D-glucuronide
Synonyms
LM ID
LMST05010008
Formula
Exact Mass
Calculate m/z
464.204635
Sum Composition
Status
Active
3D model of 16alpha,17beta-Estriol 16-(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)
FQYGGFDZJFIDPU-JRSYHJKYSA-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(21(24)29)32-23-19(28)17(26)18(27)20(33-23)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@@]12([H])C[C@H]([C@H](O)[C@@]1(C)CC[C@]1([H])C3C=CC(O)=CC=3CC[C@@]21[H])O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)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