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

Systemtic Name: (2R)-2-[[(5S,6S)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-3-oxidanyl-oxan-2-yl]oxy-11-methoxy-3-methyl-6,9,14-tris(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6,9,14-trihydroxy-11-methoxy-3-methyl-8,13-dioxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid CAS Name: (2R)-2-[[oxo-[(5S,6S)-6,9,14-trihydroxy-5-[[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-11-methoxy-3-methyl-8,13-dioxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5,6-dihydrobenzo[a]tetracen-2-yl]methyl]amino]propanoic acid IUPAC Name: (2R)-2-[[(5S,6S)-6,9,14-trihydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-[methyl(phenylmethoxycarbonyl)amino]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6,9,14-trihydroxy-8,13-diketo-11-methoxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propionic acid Formula: C55H62N2O26 MolecularWeight: 1167.07858

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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(C)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O)C(=C6C(=C3)C(=O)C7=C(C=C(C=C7C6=O)OC)O)O)O)O)OC8C(C(C(C(O8)CO)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](C)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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]([C@H](O8)CO)O)O)O)N(C)C(=O)OCC9=CC=CC=C9

InChI

InChI=1S/C55H62N2O26/c1-18-11-26-33(48(30(18)50(72)56-19(2)51(73)74)82-52-44(69)42(67)39(64)28(15-58)79-52)32-24(14-25-34(41(32)66)37(62)23-12-22(76-5)13-27(60)31(23)36(25)61)38(63)47(26)81-54-46(71)49(83-53-45(70)43(68)40(65)29(16-59)80-53)35(20(3)78-54)57(4)55(75)77-17-21-9-7-6-8-10-21/h6-14,19-20,28-29,35,38-40,42-47,49,52-54,58-60,63-71H,15-17H2,1-5H3,(H,56,72)(H,73,74)/t19-,20-,28-,29-,35+,38+,39-,40-,42+,43+,44-,45-,46-,47+,49+,52+,53+,54+/m1/s1