Molecule

ID:125299

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/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey
DIPPFEXMRDPFBK-FWTXJDITSA-N
Canonic Smiles
O[C@H]1CCC(=C)/C(=C/C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@@H](C(C)C)C)C)C)/C1
Isomeric Smiles
O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@H](C)C(C)C)C)/C(=C)CC1
Calculated Properties
JChem
Acid pKa
18.384342
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.41248
LogD (pH = 7.4)
7.41248
Log P
7.41248
Molar Refractivity
127.7731
Polarizability
50.09825
Polar Surface Area
20.23
Rotatable Bonds
6
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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