Molecule

ID:130107

General Information
Structure
MolImage
Molecular Formula
C₃₉H₆₈O₇
Molecular Mass
648.95302
Exact Mass
648.49650452
Charge
0
InChI
InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1
InChIKey
JQOYPOSGHDJFLI-AVNCTIOFSA-N
Canonic Smiles
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)OC(=O)C
Isomeric Smiles
O=C1O[C@H](C=C1CCCCCCCCCCCC[C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@H](CC2)[C@@H](OC(=O)C)CCCCCCCCCC)CC1)C
Calculated Properties
JChem
Acid pKa
14.150302
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
10.5100355
LogD (pH = 7.4)
10.5100355
Log P
10.5100355
Molar Refractivity
183.8786
Polarizability
73.66246
Polar Surface Area
91.29
Rotatable Bonds
27
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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