Molecule

ID:133853

General Information
Structure
MolImage
Molecular Formula
C₄₆H₇₁KO₁₃
Molecular Mass
871.14644
Exact Mass
870.45317401
Charge
0
InChI
InChI=1S/C46H72O13.K/c1-27-20-35(56-46(22-27)36(48)12-15-42(7,59-46)24-43(8,52)40(50)51)28(2)10-14-41(6)17-18-45(58-41)16-11-34-39(57-45)37(49)30(4)38(55-34)33(47)21-29(3)32-23-44(26-54-31(32)5)13-9-19-53-25-44;/h10,14,22,28-29,31-39,47-49,52H,4,9,11-13,15-21,23-26H2,1-3,5-8H3,(H,50,51);/q;+1/p-1/b14-10+;
InChIKey
CWKZDWKRECTBCU-KMZJGFRYSA-M
Canonic Smiles
CC1=CC2(OC(C1)C(/C=C/C1(C)CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1CC3(CCCOC3)COC1C)C)O)C)OC(C)(CCC2O)CC(C(=O)[O-])(O)C.[K+]
Isomeric Smiles
CC1C(CC2(CCCOC2)CO1)C(C)CC(C1C(=C)C(C2C(O1)CCC1(O2)CCC(O1)(C)/C=C/C(C)C1CC(=CC2(O1)C(CCC(O2)(C)CC(C)(C(=O)[O-])O)O)C)O)O.[K+]
Calculated Properties
JChem
Acid pKa
3.8163621
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
3.0237901
LogD (pH = 7.4)
1.4553908
Log P
4.710184
Molar Refractivity
231.0616
Polarizability
87.44037
Polar Surface Area
185.66
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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