Molecule

ID:127839

General Information
Structure
MolImage
Molecular Formula
C₃₇H₃₉IO₉
Molecular Mass
754.60463
Exact Mass
754.16388083
Charge
0
InChI
InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36?,37-/m1/s1
InChIKey
TZUJORCXGLGWDV-RYACRXIZSA-N
Canonic Smiles
COc1cc(CC(=O)OCC2=C[C@H]3[C@H]4OC5(O[C@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)[C@@H](C[C@@]4(O5)C(=C)C)C)Cc2ccccc2)cc(c1O)I
Isomeric Smiles
O=C1C(=C[C@@H]2[C@]1(O)CC(=C[C@H]1[C@H]3OC4(Cc5ccccc5)O[C@@]21[C@H](C)C[C@@]3(O4)C(=C)C)COC(=O)Cc1cc(OC)c(O)c(I)c1)C
Calculated Properties
JChem
Acid pKa
8.865134
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
6.5176315
LogD (pH = 7.4)
6.5032954
Log P
6.5178175
Molar Refractivity
183.4675
Polarizability
71.45858
Polar Surface Area
120.75
Rotatable Bonds
9
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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