S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-6-[[(1S,3S)-3-ethanoyl-10-methoxy-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxy-oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate

Systemtic Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-6-[[(1S,3S)-3-ethanoyl-10-methoxy-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxy-oxan-2-yl]oxy-2-methyl-4-oxidanyl-oxan-3-yl]amino]oxy-2-methyl-4-oxidanyl-oxan-3-yl] 5-iodanyl-2,3-dimethoxy-4-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-benzenecarbothioate Openeye Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-benzenecarbothioate CAS Name: 4-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5-[[(2S,4S,5S)-5-(ethylamino)-4-methoxy-2-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]amino]oxy-4-hydroxy-2-methyl-3-oxanyl] ester IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate Traditional Name: 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methyl-thiobenzoic acid S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl]amino]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C58H75IN2O24S MolecularWeight: 1343.18457

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCNC1COC(CC1OC)OC2C(C(C(OC2OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)C)O)C)NOC7CC(C(C(O7)C)SC(=O)C8=C(C(=C(C(=C8OC)OC)OC9C(C(C(C(O9)C)O)OC)O)I)C)O)O

Isomeric SMILES

CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3C[C@@](CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)C)O)C)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC(=O)C8=C(C(=C(C(=C8OC)OC)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC)O)I)C)O)O

InChI

InChI=1S/C58H75IN2O24S/c1-12-60-28-20-78-33(17-31(28)74-8)83-52-47(69)41(22(3)80-57(52)82-32-19-58(72,25(6)62)18-27-37(32)46(68)39-38(44(27)66)43(65)26-14-13-15-30(73-7)36(26)45(39)67)61-85-34-16-29(63)54(24(5)79-34)86-55(71)35-21(2)40(59)50(53(77-11)49(35)75-9)84-56-48(70)51(76-10)42(64)23(4)81-56/h13-15,22-24,28-29,31-34,41-42,47-48,51-52,54,56-57,60-61,63-64,66,68-70,72H,12,16-20H2,1-11H3/t22-,23+,24-,28+,29+,31+,32+,33+,34+,41-,42+,47+,48-,51-,52-,54-,56+,57-,58+/m1/s1