2-[[(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-6-[[(1R,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-ethoxy]methyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-4,5,6-tris(oxidanyl)oxan-2-yl]methoxy]ethanoic acid

Systemtic Name: 2-[[(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-6-[[(1R,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-ethoxy]methyl]-3,4-bis(oxidanyl)oxan-2-yl]oxy-4,5,6-tris(oxidanyl)oxan-2-yl]methoxy]ethanoic acid Openeye Name: 2-[[(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5R,6R)-6-[[2-[[(1S)-1-benzyl-2-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,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-ethoxy]methyl]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5,6-trihydroxy-tetrahydropyran-2-yl]methoxy]acetic acid CAS Name: 2-[[(2R,3R,4R,5R,6S)-3-[[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,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-oxoethoxy]methyl]-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5,6-trihydroxy-2-oxanyl]methoxy]acetic acid IUPAC Name: 2-[[(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-[[2-[[(2S)-1-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1R,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-oxoethoxy]methyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methoxy]acetic acid Traditional Name: 2-[[(2R,3R,4R,5R,6S)-3-[(2R,3R,4R,5R,6R)-6-[[2-[[(1S)-1-benzyl-2-[[2-[[(2S,3S,4S,6R)-6-[[(1R,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-ethoxy]methyl]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5,6-trihydroxy-tetrahydropyran-2-yl]methoxy]acetic acid Formula: C60H75N3O32 MolecularWeight: 1350.2384

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)CNC(=O)C(CC6=CC=CC=C6)NC(=O)COCC7C(C(C(C(O7)OC8C(OC(C(C8O)O)O)COCC(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O

Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)NC(=O)CNC(=O)[C@H](CC6=CC=CC=C6)NC(=O)COC[C@@H]7[C@@H]([C@@H]([C@H]([C@H](O7)O[C@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O)COCC(=O)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

InChI

InChI=1S/C60H75N3O32/c1-22-42(71)26(12-37(89-22)90-29-14-60(85,33(66)17-65)13-25-39(29)47(76)41-40(44(25)73)43(72)24-9-6-10-28(86-2)38(24)46(41)75)62-34(67)15-61-56(83)27(11-23-7-4-3-5-8-23)63-35(68)20-87-19-32-55(95-58-52(81)48(77)45(74)30(16-64)92-58)50(79)53(82)59(93-32)94-54-31(18-88-21-36(69)70)91-57(84)51(80)49(54)78/h3-10,22,26-27,29-32,37,42,45,48-55,57-59,64-65,71,73-74,76-82,84-85H,11-21H2,1-2H3,(H,61,83)(H,62,67)(H,63,68)(H,69,70)/t22-,26-,27-,29+,30+,31+,32+,37-,42+,45+,48-,49+,50+,51+,52+,53+,54-,55-,57-,58+,59+,60-/m0/s1