2-[[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-ethyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[2-[[2-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethoxy]methyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methoxy-

Systemtic Name: 2-[[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-ethyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[2-[[2-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethoxy]methyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methoxy- Openeye Name: 2-[[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-6-[[2-[[2-[[2-[[(1S)-1-benzyl-2-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethoxy]methyl]-5-[(2S,3S,4R,5R,6S)-6-ethyl-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methoxy]acetic a CAS Name: 2-[[(2R,3S,4R,5R,6S)-3-[[(2R,3R,4R,5S,6R)-5-[[(2S,3S,4R,5R,6S)-6-ethyl-3,4,5-trihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-6-[[2-[[2-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-oxanyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]-2-oxanyl]oxy]-4,5-dihydroxy-6-methoxy-2-oxanyl]methoxy]acetic acid IUPAC Name: 2-[[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4R,5R,6S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-[[2-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]acetic acid Traditional Name: 2-[[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-6-[[2-[[2-[[2-[[(1S)-1-benzyl-2-[[2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethoxy]methyl]-5-[(2S,3S,4R,5R,6S)-6-ethyl-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methoxy]acetic ac Formula: C66H85N5O33 MolecularWeight: 1476.3948

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC)COCC(=O)O)COCC(=O)NCC(=O)NCC(=O)NC(CC4=CC=CC=C4)C(=O)NCC(=O)NC5CC(OC(C5O)C)OC6CC(CC7=C(C8=C(C(=C67)O)C(=O)C9=C(C8=O)C=CC=C9OC)O)(C(=O)CO)O)O)O)O

Isomeric SMILES

CC[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)OC)COCC(=O)O)COCC(=O)NCC(=O)NCC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@H]5C[C@@H](O[C@H]([C@H]5O)C)O[C@H]6C[C@@](CC7=C(C8=C(C(=C67)O)C(=O)C9=C(C8=O)C=CC=C9OC)O)(C(=O)CO)O)O)O)O

InChI

InChI=1S/C66H85N5O33/c1-5-32-51(83)54(86)57(89)64(100-32)103-61-36(102-65(59(91)56(61)88)104-60-35(23-97-25-42(78)79)101-63(95-4)58(90)55(60)87)22-96-24-41(77)68-18-38(74)67-19-39(75)71-31(14-27-10-7-6-8-11-27)62(92)69-20-40(76)70-30-15-43(98-26(2)48(30)80)99-34-17-66(93,37(73)21-72)16-29-45(34)53(85)47-46(50(29)82)49(81)28-12-9-13-33(94-3)44(28)52(47)84/h6-13,26,30-32,34-36,43,48,51,54-61,63-65,72,80,82-83,85-91,93H,5,14-25H2,1-4H3,(H,67,74)(H,68,77)(H,69,92)(H,70,76)(H,71,75)(H,78,79)/t26-,30-,31-,32-,34-,35+,36+,43-,48+,51-,54+,55+,56+,57-,58+,59+,60+,61+,63-,64-,65+,66-/m0/s1