[2,2-bis[[3-[2-(hydroxymethyl)-2-methyl-3-oxidanyl-propanoyl]oxy-2-[[2-(hydroxymethyl)-2-methyl-3-oxidanyl-propanoyl]oxymethyl]-2-methyl-propanoyl]oxymethyl]-3-oxidanylidene-3-undecoxy-propyl] 3,5-dinitrobenzoate

Systemtic Name: [2,2-bis[[3-[2-(hydroxymethyl)-2-methyl-3-oxidanyl-propanoyl]oxy-2-[[2-(hydroxymethyl)-2-methyl-3-oxidanyl-propanoyl]oxymethyl]-2-methyl-propanoyl]oxymethyl]-3-oxidanylidene-3-undecoxy-propyl] 3,5-dinitrobenzoate Openeye Name: [2,2-bis[[3-[3-hydroxy-2-(hydroxymethyl)-2-methyl-propanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methyl-propanoyl]oxymethyl]-2-methyl-propanoyl]oxymethyl]-3-oxo-3-undecoxy-propyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [2,2-bis[[3-[3-hydroxy-2-(hydroxymethyl)-2-methyl-1-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methyl-1-oxopropoxy]methyl]-2-methyl-1-oxopropoxy]methyl]-3-oxo-3-undecoxypropyl] ester IUPAC Name: [2,2-bis[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-oxo-3-undecoxypropyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [2,2-bis[[3-(3-hydroxy-2-methyl-2-methylol-propanoyl)oxy-2-[(3-hydroxy-2-methyl-2-methylol-propanoyl)oxymethyl]-2-methyl-propanoyl]oxymethyl]-3-keto-3-undecoxy-propyl] ester Formula: C53H82N2O28 MolecularWeight: 1195.21478

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCOC(=O)C(COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO

Isomeric SMILES

CCCCCCCCCCCOC(=O)C(COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])(COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO

InChI

InChI=1S/C53H82N2O28/c1-8-9-10-11-12-13-14-15-16-17-76-46(71)53(33-77-39(64)36-18-37(54(72)73)20-38(19-36)55(74)75,34-82-44(69)51(6,29-78-40(65)47(2,21-56)22-57)30-79-41(66)48(3,23-58)24-59)35-83-45(70)52(7,31-80-42(67)49(4,25-60)26-61)32-81-43(68)50(5,27-62)28-63/h18-20,56-63H,8-17,21-35H2,1-7H3