Molecule

ID:2614

General Information
Structure
MolImage
Molecular Formula
C₆₃H₉₁N₁₅O₂₆
Molecular Mass
1474.48154
Exact Mass
1473.62596811
Charge
0
InChI
InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t42-,43-,48-,49-,54+,55+,56-,57-,60-,61-/m1/s1
InChIKey
HQTVCYHBYUXJDJ-KMSHGZCPSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NCCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCNC(=O)OCC(COC(=O)NCCNC2=C(C(=O)C2=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2)[N+](=O)[O-])N)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O)COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O
Calculated Properties
JChem
H Acceptors
33
H Donor
17
LogD (pH = 5.5)
-13.0914135
LogD (pH = 7.4)
-8.301301
Log P
-6.4567704
Molar Refractivity
365.6324
Polarizability
139.46445
Polar Surface Area
580.64
Rotatable Bonds
42
Lipinski's Rule of Five
false
Acid pKa
12.00967
ALOGPS 2.1
Log P
-0.34
LOG S
-3.6
Solubility (Water)
3.74e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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