Molecule

ID:105273

General Information
Structure
MolImage
Molecular Formula
C₄₁H₇₂O₉
Molecular Mass
709.00498
Exact Mass
708.51763388
Charge
0
InChI
InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)
InChIKey
PGHMRUGBZOYCAA-UHFFFAOYSA-N
Canonic Smiles
CC(CC(/C(=C/C(=O)C(CC(CC(CCC(=O)O)C)C)C)/O)C)C/C=C/C(C(C(C(CC1CCC(O1)(C)C1CCC(O1)(C)C(O)C)O)C)O)C
Isomeric Smiles
CC(CCC(=O)O)CC(C)CC(C)C(=O)/C=C(\O)/C(C)CC(C)C/C=C/C(C)C(O)C(C)C(O)CC1CCC(C)(O1)C1CCC(C)(O1)C(C)O
Calculated Properties
JChem
Acid pKa
4.797804
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
6.410153
LogD (pH = 7.4)
4.617693
Log P
7.1905427
Molar Refractivity
200.4936
Polarizability
78.755554
Polar Surface Area
153.75
Rotatable Bonds
22
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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