Molecule

ID:72786

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₀O₃
Molecular Mass
412.6047
Exact Mass
412.29774514
Charge
0
InChI
InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
InChIKey
HPFVBGJFAYZEBE-ZLQWOROUSA-N
Canonic Smiles
O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCC1CCCC1
Isomeric Smiles
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCC1CCCC1)C)C
Calculated Properties
JChem
Acid pKa
19.086855
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.1086526
LogD (pH = 7.4)
6.1086526
Log P
6.1086526
Molar Refractivity
119.3586
Polarizability
47.410328
Polar Surface Area
43.37
Rotatable Bonds
5
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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