Molecule

ID:1001

General Information
Structure
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Molecular Formula
C₂₇H₃₆O₈
Molecular Mass
488.56994
Exact Mass
488.24101811
Charge
0
InChI
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
InChIKey
FNPXMHRZILFCKX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)OC1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)C(=O)COC(=O)CC
Isomeric Smiles
O(C1(C2(C(C3C(C(O)C2)C2(C(=CC(=O)C=C2)CC3)C)CC1)C)C(=O)COC(=O)CC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
14.829222
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.8318758
LogD (pH = 7.4)
3.8318756
Log P
3.8318758
Molar Refractivity
127.7954
Polarizability
50.123066
Polar Surface Area
116.2
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.08
LOG S
-4.94
Solubility (Water)
5.62e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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