Molecule

ID:126325

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₂
Molecular Mass
400.63706
Exact Mass
400.33413065
Charge
0
InChI
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/t20-,23+,24-,25+,27-/m1/s1
InChIKey
JWUBBDSIWDLEOM-DLBXBJKMSA-N
Canonic Smiles
O[C@H]1CCC(=C)/C(=C/C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(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)CCCC(O)(C)C)C)/C(=C)CC1
Calculated Properties
JChem
Acid pKa
18.384342
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.654346
LogD (pH = 7.4)
5.654346
Log P
5.654346
Molar Refractivity
125.0606
Polarizability
48.829468
Polar Surface Area
40.46
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
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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