Molecule

ID:104014

General Information
Structure
Molecular Formula
C₃₃H₃₁NO₈
Molecular Mass
569.60114
Exact Mass
569.20496696
Charge
0
InChI
InChI=1S/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33-/m1/s1
InChIKey
VBDBDZHLJKDSSB-RASQHNTCSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])O[C@H]1O[C@@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
Isomeric Smiles
O=C(O[C@H]1O[C@@H]([C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
7.2358785
LogD (pH = 7.4)
7.2358785
Log P
7.2358785
Molar Refractivity
155.199
Polarizability
60.31644
Polar Surface Area
109.04
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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