Molecule

ID:588

General Information
Structure
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Molecular Formula
C₆₈H₇₄N₈O₁₁
Molecular Mass
1179.36216
Exact Mass
1178.54770523
Charge
0
InChI
InChI=1S/C68H74N8O11/c1-29-41(13-17-61(79)80)53-28-56-44(16-20-64(85)86)32(4)48(72-56)24-59-68(36(8)52(76-59)25-58-65(37(9)77)33(5)49(73-58)21-45(29)69-53)40(12)87-39(11)67-35(7)50-22-46-30(2)42(14-18-62(81)82)54(70-46)27-55-43(15-19-63(83)84)31(3)47(71-55)23-57-66(38(10)78)34(6)51(74-57)26-60(67)75-50/h21-28,37-40,73-78H,13-20H2,1-12H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)/b45-21-,46-22-,47-23-,48-24-,49-21-,50-22-,51-26-,52-25-,53-28-,54-27-,55-27-,56-28-,57-23-,58-25-,59-24-,60-26-
InChIKey
UZFPOOOQHWICKY-STKOUIOXSA-N
Canonic Smiles
OC(=O)CCC1=C(C)C2=N/C/1=C\C1=N/C(=C\c3[nH]c(/C=c/4\[nH]/c(=C\2)/c(C)c4C(OC(c2/c/4=C/C5=N/C(=C\C6=N/C(=C\c7[nH]c(/C=c(/c2C)\[nH]4)c(C(O)C)c7C)/C(=C6CCC(=O)O)C)/C(=C5C)CCC(=O)O)C)C)c(c3C(O)C)C)/C(=C1CCC(=O)O)C
Isomeric Smiles
O(C(c1/c/2=C/c3[nH]c(c(c3C)C(O)C)/C=C/3\N=C(C(=C3C)CCC(=O)O)/C=C/3\N=C(/C=c(\[nH]2)/c1C)C(=C3CCC(=O)O)C)C)C(c1c(/c/2=C/c3[nH]c(c(c3C(O)C)C)/C=C/3\N=C(C(=C3C)CCC(=O)O)/C=C/3\N=C(/C=c/1\[nH]2)C(=C3CCC(=O)O)C)C)C
Calculated Properties
JChem
Acid pKa
3.2120955
H Acceptors
15
H Donor
10
LogD (pH = 5.5)
7.7656713
LogD (pH = 7.4)
1.093921
Log P
10.544568
Molar Refractivity
330.3059
Polarizability
135.8459
Polar Surface Area
313.61
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.8
LOG S
-4.7
Solubility (Water)
2.38e-02 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
No Data Available
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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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