Molecule

ID:4342

General Information
Structure
Molecular Formula
C₂₇H₄₀O₃
Molecular Mass
412.6047
Exact Mass
412.29774514
Charge
0
InChI
InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10-,21-11-/t18-,22-,23-,24-,25+,27-/m1/s1
InChIKey
BUDPDEVHCQIFNU-PUBYVPDWSA-N
Canonic Smiles
O[C@H]1C[C@H](O)C(=C)/C(=C\C=C/2\CCC[C@]3([C@@H]2CC[C@@H]3[C@@H](CC#CC(O)(C)C)C)C)/C1
Isomeric Smiles
O[C@H]1C[C@@H](C(=C)/C(=C\C=C/2\CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CC#CC(C)(C)O)C)/C1)O
Calculated Properties
JChem
Acid pKa
14.333249
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.0913553
LogD (pH = 7.4)
4.091355
Log P
4.0913553
Molar Refractivity
125.7399
Polarizability
48.31969
Polar Surface Area
60.69
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.15
LOG S
-5.2
Solubility (Water)
2.58e-03 g/l
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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