Molecule

ID:105151

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₂N₂O₉
Molecular Mass
574.66248
Exact Mass
574.28903093
Charge
0
InChI
InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)
InChIKey
MCAHMSDENAOJFZ-UHFFFAOYSA-N
Canonic Smiles
COC1C(C)/C=C(\C)/C(OC(=O)N)C(OC)/C=C/C=C(\C(=O)NC2=CC(=O)C=C(C(C(CC1OC)C)OC)C2=O)/C
Isomeric Smiles
COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)/C(=C\C=C\C(OC)C(OC(=O)N)/C(=C/C(C)C1OC)/C)/C)C2=O
Calculated Properties
JChem
Acid pKa
12.811985
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
2.6904206
LogD (pH = 7.4)
2.6904192
Log P
2.6904206
Molar Refractivity
156.9016
Polarizability
59.414272
Polar Surface Area
152.48
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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