2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)carbamoyl]-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)carbamoyl]-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]carbonylamino]-3-methyl-butanoic acid

Systemtic Name: 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)carbamoyl]-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[(3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl)carbamoyl]-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]carbonylamino]-3-methyl-butanoic acid Openeye Name: 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,12aR,14bS)-11-[(1-carboxy-2-methyl-propyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[(1-carboxy-2-methyl-propyl)carbamoyl]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]amino]-3-methyl-butanoic acid CAS Name: 2-[[[(2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,12aR,14bS)-11-[[(1-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-oxomethyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-[[(1-hydroxy-3-methyl-1-oxobutan-2-yl)amino]-oxomethyl]-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]-oxomethyl]amino]-3-methylbutanoic acid IUPAC Name: 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,12aR,14bS)-11-[(1-hydroxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-[(1-hydroxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,12aR,14bS)-11-[(1-carboxy-2-methyl-propyl)carbamoyl]-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[(1-carboxy-2-methyl-propyl)carbamoyl]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]amino]-3-methyl-butyric acid Formula: C57H89N3O19 MolecularWeight: 1120.32526

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4C(=O)C=C6C5(CCC7(C6CC(CC7)(C)C(=O)NC(C(C)C)C(=O)O)C)C)C)C)C(=O)NC(C(C)C)C(=O)O)O)O)O)O)O

Isomeric SMILES

CC(C)C(C(=O)O)NC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5(C4C(=O)C=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C(=O)NC(C(C)C)C(=O)O)C)C)C)C)C(=O)NC(C(C)C)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C57H89N3O19/c1-24(2)32(46(69)70)58-44(67)40-36(63)35(62)39(66)49(77-40)79-42-38(65)37(64)41(45(68)59-33(25(3)4)47(71)72)78-50(42)76-31-15-16-55(11)30(52(31,7)8)14-17-57(13)43(55)29(61)22-27-28-23-54(10,51(75)60-34(26(5)6)48(73)74)19-18-53(28,9)20-21-56(27,57)12/h22,24-26,28,30-43,49-50,62-66H,14-21,23H2,1-13H3,(H,58,67)(H,59,68)(H,60,75)(H,69,70)(H,71,72)(H,73,74)/t28-,30-,31-,32?,33?,34?,35-,36-,37-,38-,39+,40-,41-,42+,43?,49-,50+,53+,54?,55-,56+,57+/m0/s1