Molecule

ID:105798

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₇NO₁₂
Molecular Mass
627.63568
Exact Mass
627.23157563
Charge
0
InChI
InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3
InChIKey
KMSKQZKKOZQFFG-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)OC2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Isomeric Smiles
COc1c2C(=O)c3c(O)c4c(CC(O)(CC4OC4CC(N)C(OC5CCCCO5)C(C)O4)C(=O)CO)c(O)c3C(=O)c2ccc1
Calculated Properties
JChem
Acid pKa
9.478123
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
0.1203337
LogD (pH = 7.4)
1.3603758
Log P
2.5154042
Molar Refractivity
157.3784
Polarizability
61.92432
Polar Surface Area
204.3
Rotatable Bonds
7
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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