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

Systemtic Name: ethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1-ethoxy-1-oxidanylidene-propan-2-yl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-[[(2S)-1-ethoxy-1-oxidanylidene-propan-2-yl]carbamoyl]-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]carbonylamino]propanoate Openeye Name: ethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(1S)-2-ethoxy-1-methyl-2-oxo-ethyl]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-[[(1S)-2-ethoxy-1-methyl-2-oxo-ethyl]carbamoyl]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]amino]propanoate CAS Name: (2S)-2-[[[(2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[[(2S)-1-ethoxy-1-oxopropan-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]-6-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-oxomethyl]-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]-oxomethyl]amino]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1-ethoxy-1-oxopropan-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]-6-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]propanoate Traditional Name: (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(1S)-2-ethoxy-2-keto-1-methyl-ethyl]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-[[(1S)-2-ethoxy-2-keto-1-methyl-ethyl]carbamoyl]-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carbonyl]amino]propionic acid ethyl ester Formula: C57H89N3O19 MolecularWeight: 1120.32526

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)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(=O)OCC)C)C)C)C)C(=O)NC(C)C(=O)OCC)O)O)O)O)O

Isomeric SMILES

CCOC(=O)[C@H](C)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([C@@H]4C(=O)C=C6[C@]5(CC[C@@]7([C@H]6C[C@@](CC7)(C)C(=O)N[C@@H](C)C(=O)OCC)C)C)C)C)C(=O)N[C@@H](C)C(=O)OCC)O)O)O)O)O

InChI

InChI=1S/C57H89N3O19/c1-14-73-46(69)27(4)58-44(67)40-36(63)35(62)39(66)49(77-40)79-42-38(65)37(64)41(45(68)59-28(5)47(70)74-15-2)78-50(42)76-34-18-19-55(11)33(52(34,7)8)17-20-57(13)43(55)32(61)25-30-31-26-54(10,51(72)60-29(6)48(71)75-16-3)22-21-53(31,9)23-24-56(30,57)12/h25,27-29,31,33-43,49-50,62-66H,14-24,26H2,1-13H3,(H,58,67)(H,59,68)(H,60,72)/t27-,28-,29-,31-,33-,34-,35-,36-,37-,38-,39+,40-,41-,42+,43+,49-,50+,53+,54-,55-,56+,57+/m0/s1