Molecule

ID:126870

General Information
Structure
MolImage
Molecular Formula
C₃₈H₄₄N₂O₆
Molecular Mass
624.76576
Exact Mass
624.31993714
Charge
0
InChI
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
InChIKey
AQASRZOCERRGBL-ROJLCIKYSA-N
Canonic Smiles
COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C
Isomeric Smiles
O(c1cc2c(cc1OC)[C@H](N(C)CC2)Cc1ccc(Oc2c(O)ccc(c2)C[C@@H]2c3c(cc(OC)c(OC)c3)CCN2C)cc1)C
Calculated Properties
JChem
Acid pKa
8.993246
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.1913538
LogD (pH = 7.4)
4.7060356
Log P
6.0012226
Molar Refractivity
181.9127
Polarizability
70.2153
Polar Surface Area
72.86
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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