Molecule
ID:119645
General Information
Molecular Formula
C₂₄H₃₂O₆
Molecular Mass
416.50728
Exact Mass
416.21988874
Charge
0
InChI
InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17?,19?,21?,22-,23-,24-/m0/s1
InChIKey
PLBHSZGDDKCEHR-YHQHZHJJSA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
Isomeric Smiles
[C@@]12(C(=CC(=O)C=C2)[C@H](C[C@@H]2C1C(C[C@@]1([C@@](C(=O)COC(=O)C)(CCC21)O)C)O)C)C
Calculated Properties
JChem
Acid pKa
12.610175
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0011344
LogD (pH = 7.4)
2.0011318
Log P
2.0011344
Molar Refractivity
112.1934
Polarizability
43.719112
Polar Surface Area
100.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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