Structure Database (LMSD)
Common Name
16alpha,17beta-Estriol 3-(beta-D-glucuronide)
Systematic Name
estra-1,3,5(10)-triene-3,16α,17β-triol 3-D-glucuronide
Synonyms
LM ID
LMST05010017
Formula
Exact Mass
Calculate m/z
464.204635
Sum Composition
Status
Active
3D model of 16alpha,17beta-Estriol 3-(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)
UZKIAJMSMKLBQE-JRSYHJKYSA-N
InChi (Click to copy)
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/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)
O(C1C=C2CC[C@@]3([H])[C@@]4([H])[C@]([C@@H](O)[C@H](O)C4)(C)CC[C@]3([H])C2=CC=1)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O1)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
2.15
Molar Refractivity
116.98
Admin
Created at
-
Updated at
23rd Nov 2021