[2-methoxy-4-[(E)-7-nitrooxyhept-2-enoyl]oxy-phenyl] (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate

Systemtic Name: [2-methoxy-4-[(E)-7-nitrooxyhept-2-enoyl]oxy-phenyl] (3R,5R)-7-[(1S,2S,6S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxidanyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate Openeye Name: [2-methoxy-4-[(E)-7-nitrooxyhept-2-enoyl]oxy-phenyl] (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoate CAS Name: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methyl-1-oxobutoxy]-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid [2-methoxy-4-[(E)-7-nitrooxy-1-oxohept-2-enoxy]phenyl] ester IUPAC Name: [2-methoxy-4-[(E)-7-nitrooxyhept-2-enoyl]oxyphenyl] (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate Traditional Name: (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-enanthic acid [2-methoxy-4-[(E)-7-nitrooxyhept-2-enoyl]oxy-phenyl] ester Formula: C37H51NO13 MolecularWeight: 717.79974

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)OC3=C(C=C(C=C3)OC(=O)C=CCCCCO[N+](=O)[O-])OC)O)O)O

Isomeric SMILES

CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)OC3=C(C=C(C=C3)OC(=O)/C=C/CCCCO[N+](=O)[O-])OC)O)O)O

InChI

InChI=1S/C37H51NO13/c1-5-23(2)37(44)51-33-20-27(40)18-25-12-11-24(3)30(36(25)33)15-13-26(39)19-28(41)21-35(43)50-31-16-14-29(22-32(31)47-4)49-34(42)10-8-6-7-9-17-48-38(45)46/h8,10-12,14,16,18,22-24,26-28,30,33,36,39-41H,5-7,9,13,15,17,19-21H2,1-4H3/b10-8+/t23-,24-,26+,27+,28+,30-,33-,36-/m0/s1