4-[[(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]butanoic acid

Systemtic Name: 4-[[(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]butanoic acid Openeye Name: 4-[[(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]butanoic acid CAS Name: 4-[[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]butanoic acid IUPAC Name: 4-[[(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]butanoic acid Traditional Name: 4-[[(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]butyric acid Formula: C58H61NO28 MolecularWeight: 1220.09484

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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)NCCCC(=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)NCCCC(=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/C58H61NO28/c1-21-16-35-42(51(82-28(8)65)40(21)56(73)59-15-13-14-39(69)70)43-36(19-34-44(52(43)83-29(9)66)46(72)33-17-32(74-12)18-37(77-23(3)60)41(33)45(34)71)48(80-26(6)63)49(35)86-58-55(85-31(11)68)53(47(22(2)76-58)79-25(5)62)87-57-54(84-30(10)67)50(81-27(7)64)38(20-75-57)78-24(4)61/h16-19,22,38,47-50,53-55,57-58H,13-15,20H2,1-12H3,(H,59,73)(H,69,70)/t22-,38-,47+,48+,49+,50+,53+,54-,55-,57+,58+/m1/s1