Molecule

ID:133110

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₄O₈
Molecular Mass
496.63346
Exact Mass
496.30361837
Charge
0
InChI
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)
InChIKey
ZFFFJLDTCLJDHL-UHFFFAOYSA-N
Canonic Smiles
CC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1OC(C(=O)O)C(C(C1O)O)O)O
Isomeric Smiles
CC(C1CCC2C1(CCC1C2CCC2C1(CCC(C2)OC1C(C(C(C(O1)C(=O)O)O)O)O)C)C)O
Calculated Properties
JChem
Acid pKa
3.4672575
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
0.3057332
LogD (pH = 7.4)
-1.0560421
Log P
2.328876
Molar Refractivity
126.2155
Polarizability
51.280586
Polar Surface Area
136.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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