[2-[7-methoxy-4-[(2R,4S,5S,6S)-6-methyl-5-oxidanyl-4-[2,2,2-tris(fluoranyl)ethanoylamino]oxan-2-yl]oxy-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracen-2-yl]-2-oxidanylidene-ethyl] octanoate

Systemtic Name: [2-[7-methoxy-4-[(2R,4S,5S,6S)-6-methyl-5-oxidanyl-4-[2,2,2-tris(fluoranyl)ethanoylamino]oxan-2-yl]oxy-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracen-2-yl]-2-oxidanylidene-ethyl] octanoate Openeye Name: [2-oxo-2-[2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] octanoate CAS Name: octanoic acid [2-oxo-2-[2,5,12-trihydroxy-4-[[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoro-1-oxoethyl)amino]-2-oxanyl]oxy]-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] ester IUPAC Name: [2-oxo-2-[2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] octanoate Traditional Name: caprylic acid [2-keto-2-[2,5,12-trihydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-6-methyl-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-6,11-diketo-7-methoxy-3,4-dihydro-1H-tetracen-2-yl]ethyl] ester Formula: C37H42F3NO13 MolecularWeight: 765.72349

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O

Isomeric SMILES

CCCCCCCC(=O)OCC(=O)C1(CC(C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O

InChI

InChI=1S/C37H42F3NO13/c1-4-5-6-7-8-12-24(43)52-16-23(42)36(50)14-19-27(22(15-36)54-25-13-20(30(44)17(2)53-25)41-35(49)37(38,39)40)34(48)29-28(32(19)46)31(45)18-10-9-11-21(51-3)26(18)33(29)47/h9-11,17,20,22,25,30,44,46,48,50H,4-8,12-16H2,1-3H3,(H,41,49)/t17-,20-,22?,25-,30+,36?/m0/s1