Molecule

ID:130724

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₆O
Molecular Mass
398.66424
Exact Mass
398.35486609
Charge
0
InChI
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+
InChIKey
ILYCWAKSDCYMBB-ZJGOHBTISA-N
Canonic Smiles
OC1CCC(/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1)C
Isomeric Smiles
CC1CCC(C/C/1=C\C=C\1/CCCC2(C1CCC2C(C)/C=C/C(C)C(C)C)C)O
Calculated Properties
JChem
Acid pKa
18.296175
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.398204
LogD (pH = 7.4)
7.398204
Log P
7.398204
Molar Refractivity
129.1122
Polarizability
50.09825
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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