Structure Database (LMSD)
Common Name
17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
Systematic Name
17α-(2-acetamido-2-deoxy-β-D-glucopyranosyloxy)estra-1,3,5(10)-trien-3-yl β-D-glucopyranosiduronic acid
Synonyms
- 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
- 17alpha-(N-acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside
- 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide
3D model of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid
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)
BHYDXVJSMVVTCR-YWXAGLIRSA-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)([C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)CC3)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]
Other Databases
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
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Created at
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Updated at
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