Molecule

ID:39202

General Information
Structure
Molecular Formula
C₃₈H₃₃NO₅
Molecular Mass
583.67232
Exact Mass
583.23587316
Charge
0
InChI
InChI=1S/C38H33NO5/c40-36(41)35(39-37(42)43-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)24-25-44-38(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29/h1-23,34-35H,24-26H2,(H,39,42)(H,40,41)/t35-/m0/s1
InChIKey
QUTREFXHXPNEJN-DHUJRADRSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8048303
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
6.160918
LogD (pH = 7.4)
4.598291
Log P
7.8584485
Molar Refractivity
170.7876
Polarizability
67.18247
Polar Surface Area
84.86
Rotatable Bonds
12
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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