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18-(4-Fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

HCID 72437405
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Basic information

Standard SMILES
CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCC=CC2CC2(C(=O)O)NC(=O)C2CC(OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey
FOFTZIPUYOCVQI-UHFFFAOYSA-N
Molecular formula
C37H43FN6O12S
Average molar mass
814.8 g/mol

Names & identifiers

Preferred name
18-(4-Fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
IUPAC
18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-11-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,11,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

Database identifiers

PubChem CID
72437405

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
246 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
14
Rotatable bonds
8
Heavy atoms
57
Formal charge
0
Complexity
1,730

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Related reactions

1 records
New reaction record
HRID 1547219 reaction equation
HRID 1547219As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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