Molecule
ID:129299
General Information
Molecular Formula
C₃₈H₄₂N₂O₆
Molecular Mass
622.74988
Exact Mass
622.30428707
Charge
0
InChI
InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30?/m1/s1
InChIKey
HIQZXOFBXJICTD-IDCGIGBZSA-N
Canonic Smiles
COc1cc2CCN([C@H]3c2c(c1OC)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C
Isomeric Smiles
O(c1ccc2cc1c1c(O)ccc(c1)C[C@H]1N(CCc3cc(OC)c(Oc4c5c(cc(OC)c4OC)CCN(C)[C@@H]5C2)cc13)C)C
Calculated Properties
JChem
Acid pKa
9.745062
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.0486227
LogD (pH = 7.4)
4.5866785
Log P
6.1087413
Molar Refractivity
180.9909
Polarizability
70.85044
Polar Surface Area
72.86
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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