(2R)-2-[[(5S,6S)-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]-3-phenyl-propanoic acid

Systemtic Name: (2R)-2-[[(5S,6S)-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]-3-phenyl-propanoic acid Openeye Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[benzyloxycarbonyl(methyl)amino]-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-phenyl-propanoic acid CAS Name: (2R)-2-[[oxo-[(5S,6S)-1,6,9,14-tetrahydroxy-5-[[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]methyl]amino]-3-phenylpropanoic acid IUPAC Name: (2R)-3-phenyl-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid Traditional Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-[carbobenzoxy(methyl)amino]-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-8,13-diketo-11-methoxy-3-methyl-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-phenyl-propionic acid Formula: C54H54N2O20 MolecularWeight: 1051.00796

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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(CC5=CC=CC=C5)C(=O)O)O)C(=C6C(=C3)C(=O)C7=C(C=C(C=C7C6=O)OC)O)O)O)O)OC8C(C(C(CO8)O)O)O)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](CC5=CC=CC=C5)C(=O)O)O)C(=C6C(=C3)C(=O)C7=C(C=C(C=C7C6=O)OC)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)N(C)C(=O)OCC9=CC=CC=C9

InChI

InChI=1S/C54H54N2O20/c1-22-15-30-37(44(63)34(22)50(67)55-31(51(68)69)16-24-11-7-5-8-12-24)36-28(19-29-38(45(36)64)41(60)27-17-26(71-4)18-32(57)35(27)40(29)59)42(61)48(30)75-53-47(66)49(76-52-46(65)43(62)33(58)21-72-52)39(23(2)74-53)56(3)54(70)73-20-25-13-9-6-10-14-25/h5-15,17-19,23,31,33,39,42-43,46-49,52-53,57-58,61-66H,16,20-21H2,1-4H3,(H,55,67)(H,68,69)/t23-,31-,33-,39+,42+,43+,46-,47-,48+,49+,52+,53+/m1/s1