[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-10-oxidanyl-2-oxidanylidene-7-(2-oxidanylideneethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] propanoate

Systemtic Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-5-methoxy-9,16-dimethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-10-oxidanyl-2-oxidanylidene-7-(2-oxidanylideneethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] propanoate Openeye Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-4-[(E)-3-(4-nitrophenyl)allyloxy]-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] propanoate CAS Name: propanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-3-oxanyl]oxy]-4-hydroxy-2,4-dimethyl-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoxy]-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] propanoate Traditional Name: propionic acid [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-2-keto-7-(2-ketoethyl)-5-methoxy-9,16-dimethyl-4-[(E)-3-(4-nitrophenyl)allyloxy]-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] ester Formula: C47H70N2O16 MolecularWeight: 919.0625

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(C=CC=CCC(OC(=O)CC(C3OC)OCC=CC4=CC=C(C=C4)[N+](=O)[O-])C)O)C)CC=O)C)C

Isomeric SMILES

CCC(=O)O[C@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)O[C@H]3[C@H](C[C@H]([C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]3OC)OC/C=C/C4=CC=C(C=C4)[N+](=O)[O-])C)O)C)CC=O)C)C

InChI

InChI=1S/C47H70N2O16/c1-10-37(52)63-45-31(5)61-39(27-47(45,6)55)64-42-30(4)62-46(41(54)40(42)48(7)8)65-43-33(22-23-50)25-28(2)35(51)17-13-11-12-15-29(3)60-38(53)26-36(44(43)58-9)59-24-14-16-32-18-20-34(21-19-32)49(56)57/h11-14,16-21,23,28-31,33,35-36,39-46,51,54-55H,10,15,22,24-27H2,1-9H3/b12-11+,16-14+,17-13+/t28-,29-,30-,31+,33+,35+,36-,39+,40-,41-,42-,43+,44+,45+,46+,47-/m1/s1