Molecule

ID:102939

General Information
Structure
MolImage
Molecular Formula
C₅₅H₆₃N₅O₂₉
Molecular Mass
1258.10482
Exact Mass
1257.36087102
Charge
0
InChI
InChI=1S/C55H63N5O29/c1-33(61)76-27-82-49(68)22-57-11-13-58(14-12-57)48(67)10-8-39-7-9-41(59(23-50(69)83-28-77-34(2)62)24-51(70)84-29-78-35(3)63)44(17-39)74-15-16-75-45-18-40-19-46(54-56-21-47(89-54)55(73)87-32-81-38(6)66)88-43(40)20-42(45)60(25-52(71)85-30-79-36(4)64)26-53(72)86-31-80-37(5)65/h7,9,17-21H,8,10-16,22-32H2,1-6H3
InChIKey
CGAZNAYDEAJZHQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)OCOC(=O)CN(c1ccc(cc1OCCOc1cc2cc(oc2cc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1ncc(o1)C(=O)OCOC(=O)C)CCC(=O)N1CCN(CC1)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
Isomeric Smiles
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccc(CCC(=O)N2CCN(CC2)CC(=O)OCOC(=O)C)cc1OCCOc1cc2cc(oc2cc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1ncc(o1)C(=O)OCOC(=O)C
Calculated Properties
JChem
H Acceptors
19
H Donor
0
LogD (pH = 5.5)
0.44918168
LogD (pH = 7.4)
0.50026333
Log P
0.50095505
Molar Refractivity
297.7256
Polarizability
116.16814
Polar Surface Area
403.26
Rotatable Bonds
46
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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