[(6E,8R,9R,11R,12S,13S,14R)-12-[(3R,4R,5S,6R)-4-(dimethylamino)-5-[(2R,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-methoxy-9-methyl-5-[methyl(3-phenylpropyl)amino]-4,14-bis(oxidanyl)-16-oxidanylidene-11-(2-oxidanylideneethyl)-1-oxacyclohexadec-6-en-8-yl] ethanoate

Systemtic Name: [(6E,8R,9R,11R,12S,13S,14R)-12-[(3R,4R,5S,6R)-4-(dimethylamino)-5-[(2R,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-methoxy-9-methyl-5-[methyl(3-phenylpropyl)amino]-4,14-bis(oxidanyl)-16-oxidanylidene-11-(2-oxidanylideneethyl)-1-oxacyclohexadec-6-en-8-yl] ethanoate Openeye Name: [(6E,8R,9R,11R,12S,13S,14R)-12-[(3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,14-dihydroxy-13-methoxy-9-methyl-5-[methyl(3-phenylpropyl)amino]-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadec-6-en-8-yl] acetate CAS Name: acetic acid [(6E,8R,9R,11R,12S,13S,14R)-12-[[(3R,4R,5S,6R)-5-[[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-4,14-dihydroxy-13-methoxy-9-methyl-5-[methyl(3-phenylpropyl)amino]-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadec-6-en-8-yl] ester IUPAC Name: [(6E,8R,9R,11R,12S,13S,14R)-12-[(3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,14-dihydroxy-13-methoxy-9-methyl-5-[methyl(3-phenylpropyl)amino]-16-oxo-11-(2-oxoethyl)-1-oxacyclohexadec-6-en-8-yl] acetate Traditional Name: acetic acid [(6E,8R,9R,11R,12S,13S,14R)-12-[(3R,4R,5S,6R)-5-[(2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4,14-dihydroxy-16-keto-11-(2-ketoethyl)-13-methoxy-9-methyl-5-[methyl(3-phenylpropyl)amino]-1-oxacyclohexadec-6-en-8-yl] ester Formula: C46H74N2O15 MolecularWeight: 895.08416

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C(CC(=O)OCCC(C(C=CC1OC(=O)C)N(C)CCCC2=CC=CC=C2)O)O)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)O)CC=O

Isomeric SMILES

C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)OCCC(C(/C=C/[C@@H]1OC(=O)C)N(C)CCCC2=CC=CC=C2)O)O)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)N(C)C)O)CC=O

InChI

InChI=1S/C46H74N2O15/c1-27-24-32(19-22-49)42(63-45-40(54)39(47(6)7)41(28(2)60-45)62-38-26-46(5,56)44(55)29(3)59-38)43(57-9)35(52)25-37(53)58-23-20-34(51)33(17-18-36(27)61-30(4)50)48(8)21-13-16-31-14-11-10-12-15-31/h10-12,14-15,17-18,22,27-29,32-36,38-45,51-52,54-56H,13,16,19-21,23-26H2,1-9H3/b18-17+/t27-,28-,29+,32+,33?,34?,35-,36+,38-,39-,40-,41-,42+,43+,44+,45?,46-/m1/s1