[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-13-(acetyloxymethyl)-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-(phenylcarbonyloxy)oxan-2-yl]oxy-3,5,7,9,11-pentamethyl-10,12,13-tris(oxidanyl)-2-oxidanylidene-1-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-13-(acetyloxymethyl)-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-(phenylcarbonyloxy)oxan-2-yl]oxy-3,5,7,9,11-pentamethyl-10,12,13-tris(oxidanyl)-2-oxidanylidene-1-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-oxan-3-yl] benzoate Openeye Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-13-(acetoxymethyl)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-13-(acetyloxymethyl)-4-[[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-14-ethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-13-(acetyloxymethyl)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-13-(acetoxymethyl)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-14-ethyl-10,12,13-trihydroxy-2-keto-7-methoxy-3,5,7,9,11-pentamethyl-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-3-yl] ester Formula: C54H81NO17 MolecularWeight: 1016.21744

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)C3=CC=CC=C3)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)OC(=O)C5=CC=CC=C5)(C)OC)C)O)C)O)(COC(=O)C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C3=CC=CC=C3)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)C5=CC=CC=C5)(C)OC)C)O)C)O)(COC(=O)C)O

InChI

InChI=1S/C54H81NO17/c1-15-40-54(62,29-65-36(8)56)45(58)32(4)42(57)30(2)27-52(9,63-13)46(72-51-44(39(55(11)12)26-31(3)66-51)70-49(60)37-22-18-16-19-23-37)33(5)43(34(6)48(59)68-40)69-41-28-53(10,64-14)47(35(7)67-41)71-50(61)38-24-20-17-21-25-38/h16-25,30-35,39-47,51,57-58,62H,15,26-29H2,1-14H3/t30-,31-,32+,33+,34-,35+,39+,40-,41+,42+,43+,44-,45-,46-,47+,51+,52-,53-,54-/m1/s1