[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 4-nitrobenzoate

Systemtic Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 4-nitrobenzoate Openeye Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-acetoxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] ester IUPAC Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-3-acetoxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-2,10-diketo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradec-4-yl] ester Formula: C39H60N2O14 MolecularWeight: 780.8987

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C)(C)OC)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)C)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C39H60N2O14/c1-13-29-39(9,47)33(44)22(4)30(43)20(2)19-38(8,50-12)34(55-37-32(52-25(7)42)28(40(10)11)18-21(3)51-37)23(5)31(24(6)35(45)53-29)54-36(46)26-14-16-27(17-15-26)41(48)49/h14-17,20-24,28-29,31-34,37,44,47H,13,18-19H2,1-12H3/t20-,21-,22+,23+,24-,28+,29-,31+,32-,33-,34-,37+,38-,39-/m1/s1