Molecule

ID:132393

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/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14-/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
InChIKey
SDZRWUKZFQQKKV-IRESTULGSA-N
Canonic Smiles
CC(=O)O[C@@H]1C=C[C@@](C)(O)C(=O)[C@H](CC=C[C@@H]2[C@]31C(=O)N[C@H]([C@@H]3[C@H](C)C(=C)[C@H]2O)Cc1ccccc1)C
Isomeric Smiles
C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3Cc1ccccc1)C)O
Calculated Properties
JChem
Acid pKa
12.848232
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.1152396
LogD (pH = 7.4)
3.1152387
Log P
3.1152403
Molar Refractivity
141.5228
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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