methyl (2R)-2-[[(5S,6S)-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4-nitro-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]propanoate

Systemtic Name: methyl (2R)-2-[[(5S,6S)-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4-nitro-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]propanoate Openeye Name: methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[benzyloxycarbonyl(methyl)amino]-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-4-nitro-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate CAS Name: (2R)-2-[[oxo-[(5S,6S)-1,6,9,14-tetrahydroxy-5-[[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-11-methoxy-3-methyl-4-nitro-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-4-nitro-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate Traditional Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[carbobenzoxy(methyl)amino]-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-8,13-diketo-11-methoxy-3-methyl-4-nitro-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propionic acid methyl ester Formula: C49H51N3O22 MolecularWeight: 1033.93614

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C3=C(C4=C2C(=C(C(=C4O)C(=O)NC(C)C(=O)OC)C)[N+](=O)[O-])C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C(=O)OCC8=CC=CC=C8

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C2C(=C(C(=C4O)C(=O)N[C@H](C)C(=O)OC)C)[N+](=O)[O-])C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N(C)C(=O)OCC8=CC=CC=C8

InChI

InChI=1S/C49H51N3O22/c1-17-27(45(63)50-18(2)46(64)69-6)39(59)31-29-23(14-24-30(40(29)60)36(56)22-12-21(68-5)13-25(53)28(22)35(24)55)37(57)43(32(31)33(17)52(66)67)73-48-42(62)44(74-47-41(61)38(58)26(54)16-70-47)34(19(3)72-48)51(4)49(65)71-15-20-10-8-7-9-11-20/h7-14,18-19,26,34,37-38,41-44,47-48,53-54,57-62H,15-16H2,1-6H3,(H,50,63)/t18-,19-,26-,34+,37+,38+,41-,42-,43+,44+,47+,48+/m1/s1