Molecule

ID:3275

General Information
Structure
MolImage
Molecular Formula
C₄₈H₇₅N₅O₁₄
Molecular Mass
946.1342
Exact Mass
945.53105211
Charge
0
InChI
InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29-,30+,31-,32-,33-,38+,39+,40-,41-,44+,45+,48+/m1/s1
InChIKey
XYKNXOJYKRVXBX-LBCSWZFUSA-N
Canonic Smiles
CO[C@@H]([C@@H](CCC(=O)[C@@H]([C@H]([C@@H](/C=C/N(CO)C)C)OC)C)C)C[C@H]1OC(=O)C[C@@H](C[C@@H](C)C[C@H](O)[C@@H](C)[C@@H](OC)c2coc(c3nc(c4nc(/C=C/C[C@@H]([C@H]1C)OC)oc4)oc3)n2)O[C@H](O)N
Isomeric Smiles
CO[C@H](C[C@H]1OC(=O)C[C@@H](C[C@@H](C)C[C@H](O)[C@@H](C)[C@@H](OC)c2coc(n2)c2coc(n2)c2coc(/C=C/C[C@H](OC)[C@H]1C)n2)O[C@@H](N)O)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC)[C@H](C)/C=C/N(C)CO
Calculated Properties
JChem
Acid pKa
11.40421
H Acceptors
15
H Donor
4
LogD (pH = 5.5)
2.780009
LogD (pH = 7.4)
4.4530063
Log P
4.867803
Molar Refractivity
268.1182
Polarizability
98.48855
Polar Surface Area
257.56
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.68
LOG S
-4.61
Solubility (Water)
2.31e-02 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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