methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R)-4,5-bis(oxidanyl)-3-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-oxan-2-yl]oxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-oxan-2-yl]oxy-11-methoxy-3-methyl-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)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R)-4,5-bis(oxidanyl)-3-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-oxan-2-yl]oxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-oxan-2-yl]oxy-11-methoxy-3-methyl-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]-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-triacetoxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate CAS Name: (2R)-2-[[[(5S,6S)-5-[[(2S,3R,4S,5S,6R)-4-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[[(2S,3R,4S,5R)-3,4,5-triacetyloxy-2-oxanyl]oxy]-2-oxanyl]oxy]-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-2-oxanyl]oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]-oxomethyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-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]-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-triacetoxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-8,13-diketo-11-methoxy-3-methyl-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propionic acid methyl ester Formula: C60H66N2O27 MolecularWeight: 1247.16324

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(C)C(=O)OC)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)OC(=O)C)OC(=O)C)OC(=O)C)N(C)C(=O)OCC9=CC=CC=C9

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)N[C@H](C)C(=O)OC)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[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)OC(=O)C)OC(=O)C)N(C)C(=O)OCC9=CC=CC=C9

InChI

InChI=1S/C60H66N2O27/c1-22-15-33-40(47(72)37(22)55(75)61-23(2)56(76)79-9)39-31(18-32-41(48(39)73)44(69)30-16-29(78-8)17-34(66)38(30)43(32)68)45(70)50(33)87-57-49(74)52(42(24(3)83-57)62(7)60(77)82-19-28-13-11-10-12-14-28)88-58-53(46(71)35(67)20-80-58)89-59-54(86-27(6)65)51(85-26(5)64)36(21-81-59)84-25(4)63/h10-18,23-24,35-36,42,45-46,49-54,57-59,66-67,70-74H,19-21H2,1-9H3,(H,61,75)/t23-,24-,35-,36-,42+,45+,46+,49-,50+,51+,52+,53-,54-,57+,58+,59+/m1/s1