Molecule

ID:125737

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₆N₂O₈
Molecular Mass
516.58334
Exact Mass
516.24716612
Charge
0
InChI
InChI=1S/C27H36N2O8/c1-8-34-24-18-17(19(28)25(35-9-2)26(24)36-10-3)27(30)37-22(18)20-16-14(11-12-29(20)4)13-15(31-5)21(32-6)23(16)33-7/h13,20,22H,8-12,28H2,1-7H3/t20-,22+/m1/s1
InChIKey
FPSZSEINEGCRIJ-IRLDBZIGSA-N
Canonic Smiles
CCOc1c2c(C(=O)O[C@@H]2[C@@H]2N(C)CCc3c2c(OC)c(c(c3)OC)OC)c(c(c1OCC)OCC)N
Isomeric Smiles
CCOc1c(c(c(c2c1[C@H](OC2=O)[C@H]1c2c(c(c(cc2CCN1C)OC)OC)OC)N)OCC)OCC
Calculated Properties
JChem
Acid pKa
14.962863
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
2.4772527
LogD (pH = 7.4)
3.3396223
Log P
3.3759606
Molar Refractivity
139.645
Polarizability
53.522705
Polar Surface Area
110.94
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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