Molecule

ID:103159

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₇NO₆
Molecular Mass
507.61788
Exact Mass
507.26208791
Charge
0
InChI
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17,22-26,33,36H,10,16H2,1-5H3,(H,31,35)
InChIKey
NAIODHJWOHMDJX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OC1C=CC(C)(O)C(=O)C(CC=CC2C31C(=O)NC(C3C(=C(C2O)C)C)Cc1ccccc1)C
Isomeric Smiles
CC1CC=CC2C(O)C(=C(C)C3C(Cc4ccccc4)NC(=O)C23C(OC(=O)C)C=CC(C)(O)C1=O)C
Calculated Properties
JChem
Acid pKa
12.84712
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.0136483
LogD (pH = 7.4)
3.0136473
Log P
3.0136487
Molar Refractivity
142.3287
Polarizability
54.907993
Polar Surface Area
112.93
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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