2-[[4-[[(3aS,4S,6R,7aS)-6-[[(3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-methyl-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-1-yl]carbonyloxymethyl]phenyl]carbamoylamino]pentanedioic acid

Systemtic Name: 2-[[4-[[(3aS,4S,6R,7aS)-6-[[(3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-methyl-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-1-yl]carbonyloxymethyl]phenyl]carbamoylamino]pentanedioic acid Openeye Name: 2-[[4-[[(3aS,4S,6R,7aS)-4-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d]oxazole-1-carbonyl]oxymethyl]phenyl]carbamoylamino]pentanedioic acid CAS Name: 2-[[[4-[[[(3aS,4S,6R,7aS)-4-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d]oxazol-1-yl]-oxomethoxy]methyl]anilino]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-[[4-[[(3aS,4S,6R,7aS)-4-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carbonyl]oxymethyl]phenyl]carbamoylamino]pentanedioic acid Traditional Name: 2-[[4-[[(3aS,4S,6R,7aS)-6-[[(3S)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-methyl-2,3a,4,6,7,7a-hexahydropyrano[4,3-d]oxazole-1-carbonyl]oxymethyl]phenyl]carbamoylamino]glutaric acid Formula: C42H43N3O18 MolecularWeight: 877.80012

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(CC(O1)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)CO)O)N(CO2)C(=O)OCC7=CC=C(C=C7)NC(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

C[C@H]1[C@@H]2[C@H](C[C@@H](O1)OC3C[C@@](CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)CO)O)N(CO2)C(=O)OCC7=CC=C(C=C7)NC(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C42H43N3O18/c1-18-38-24(45(17-61-38)41(57)60-16-19-6-8-20(9-7-19)43-40(56)44-23(39(54)55)10-11-28(48)49)12-29(62-18)63-26-14-42(58,27(47)15-46)13-22-31(26)37(53)33-32(35(22)51)34(50)21-4-3-5-25(59-2)30(21)36(33)52/h3-9,18,23-24,26,29,38,46,51,53,58H,10-17H2,1-2H3,(H,48,49)(H,54,55)(H2,43,44,56)/t18-,23?,24-,26?,29-,38+,42-/m0/s1