Molecule

ID:130445

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₀N₂O₉
Molecular Mass
608.6787
Exact Mass
608.27338087
Charge
0
InChI
InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1
InChIKey
ULBNWNUHGJLQHO-VKMIBBQISA-N
Canonic Smiles
COc1ccc2c(c1)c1CCN3[C@@H](c1[nH]2)C[C@H]1[C@@H](C3)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([C@H]3C[C@@H]2[C@@H]1C(=O)OC)[nH]c1c4cc(cc1)OC)OC(=O)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
16.650627
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.482629
LogD (pH = 7.4)
3.1430027
Log P
3.531496
Molar Refractivity
161.4185
Polarizability
64.29897
Polar Surface Area
117.78
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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