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

Systemtic Name: (2R)-3-oxidanyl-2-[[(5S,6S)-1,6,9,14-tetraacetyloxy-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-oxan-2-yl]oxy-11-methoxy-3-methyl-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]propanoic acid Openeye Name: (2R)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetraacetoxy-5-[(2S,3R,4S,5S,6R)-3,5-diacetoxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-triacetoxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid CAS Name: (2R)-3-hydroxy-2-[[oxo-[(5S,6S)-1,6,9,14-tetraacetyloxy-5-[[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-methyl-4-[[(2S,3R,4S,5R)-3,4,5-triacetyloxy-2-oxanyl]oxy]-2-oxanyl]oxy]-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]methyl]amino]propanoic acid IUPAC Name: (2R)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetraacetyloxy-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-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)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetraacetoxy-5-[(2S,3R,4S,5S,6R)-3,5-diacetoxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-triacetoxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-8,13-diketo-11-methoxy-3-methyl-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propionic acid Formula: C57H59NO29 MolecularWeight: 1222.06766

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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(CO)C(=O)O)OC(=O)C)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC7C(C(C(CO7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

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](CO)C(=O)O)OC(=O)C)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C57H59NO29/c1-19-13-33-40(49(82-26(8)65)38(19)54(71)58-35(17-59)55(72)73)41-34(16-32-42(50(41)83-27(9)66)44(70)31-14-30(74-12)15-36(77-21(3)60)39(31)43(32)69)46(80-24(6)63)47(33)86-57-53(85-29(11)68)51(45(20(2)76-57)79-23(5)62)87-56-52(84-28(10)67)48(81-25(7)64)37(18-75-56)78-22(4)61/h13-16,20,35,37,45-48,51-53,56-57,59H,17-18H2,1-12H3,(H,58,71)(H,72,73)/t20-,35-,37-,45+,46+,47+,48+,51+,52-,53-,56+,57+/m1/s1