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
Main
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
References
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