Structure Database (LMSD)
Common Name
17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside
Systematic Name
(17α)-17-[(2-acetamido-2-deoxy-α-D-glucopyranosyl)oxy]estra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms
3D model of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside
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)
BHYDXVJSMVVTCR-JHZMAZKOSA-N
InChi (Click to copy)
InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30-,31-,32+/m1/s1
SMILES (Click to copy)
[C@]12([H])[C@]3([C@]([C@@H](CC3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)(C)CC[C@]1([H])C1=C(C=C(C=C1)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)CC2)[H]
References
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
6
Aromatic Rings
1
Rotatable Bonds
7
Van der Waals Molecular Volume
589.17
Topological Polar Surface Area
228.84
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
14
logP
2.58
Molar Refractivity
162.36
Admin
Created at
-
Updated at
23rd Nov 2021