Molecule

ID:131155

General Information
Structure
MolImage
Molecular Formula
C₄₀H₅₂O₄
Molecular Mass
596.83848
Exact Mass
596.38656014
Charge
0
InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
InChIKey
MQZIGYBFDRPAKN-QISQUURKSA-N
Canonic Smiles
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(CC1(C)C)O)\C
Isomeric Smiles
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C(=O)C(CC1(C)C)O)C)\C)\C)/C)/C
Calculated Properties
JChem
Acid pKa
13.071698
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
8.047382
LogD (pH = 7.4)
8.047381
Log P
8.047382
Molar Refractivity
195.9826
Polarizability
71.7522
Polar Surface Area
74.6
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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