[(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,15,18,24,27,30,33-nonakis(oxidanylidene)-12,21-bis(phenylmethylsulfanyl)-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriaconta-12,21-dien-2-yl]-2-methyl-hex-4-enyl] ethanoate

Systemtic Name: [(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,15,18,24,27,30,33-nonakis(oxidanylidene)-12,21-bis(phenylmethylsulfanyl)-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriaconta-12,21-dien-2-yl]-2-methyl-hex-4-enyl] ethanoate Openeye Name: [(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-12,21-bis(benzylsulfanyl)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,15,18,24,27,30,33-nonaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriaconta-12,21-dien-2-yl]-2-methyl-hex-4-enyl] acetate CAS Name: acetic acid [(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,15,18,24,27,30,33-nonaoxo-12,21-bis(phenylmethylthio)-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriaconta-12,21-dien-2-yl]-2-methylhex-4-enyl] ester IUPAC Name: [(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-12,21-bis(benzylsulfanyl)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,15,18,24,27,30,33-nonaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriaconta-12,21-dien-2-yl]-2-methylhex-4-enyl] acetate Traditional Name: acetic acid [(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-12,21-bis(benzylthio)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-3,6,9,15,18,24,27,30,33-nonaketo-1,7,10,16,20,23,25,28,31-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriaconta-12,21-dien-2-yl]-2-methyl-hex-4-enyl] ester Formula: C78H125N11O11S2 MolecularWeight: 1457.0242

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)N(CC(=O)N(C(C(=NC(C(=O)N(C(C(=O)NC(C(=NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)OC(=O)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)SCC2=CC=CC=C2)C)CC(C)C)C)C(C)C)SCC3=CC=CC=C3)CC(C)C)C)C

Isomeric SMILES

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)OC(=O)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)SCC2=CC=CC=C2)C)CC(C)C)C)C(C)C)SCC3=CC=CC=C3)CC(C)C)C)C

InChI

InChI=1S/C78H125N11O11S2/c1-26-28-35-53(15)68(100-56(18)90)67-70(93)81-59(27-2)74(95)83(19)44-64(91)84(20)61(41-48(5)6)72(102-46-58-38-33-30-34-39-58)82-65(51(11)12)77(98)85(21)60(40-47(3)4)69(92)79-54(16)71(101-45-57-36-31-29-32-37-57)80-55(17)73(94)86(22)62(42-49(7)8)75(96)87(23)63(43-50(9)10)76(97)88(24)66(52(13)14)78(99)89(67)25/h26,28-34,36-39,47-55,59-63,65-68H,27,35,40-46H2,1-25H3,(H,79,92)(H,81,93)/b28-26+,80-71?,82-72?/t53-,54+,55-,59+,60+,61+,62+,63+,65+,66+,67+,68-/m1/s1