[(3S,7S,10R,11S,12S)-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-11-oxidanyl-5,9-bis(oxidanylidene)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl] N-[3-[3-methylsulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]propyl]carbamate

Systemtic Name: [(3S,7S,10R,11S,12S)-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-11-oxidanyl-5,9-bis(oxidanylidene)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl] N-[3-[3-methylsulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]propyl]carbamate Openeye Name: [(3S,7S,10R,11S,12S)-10-allyl-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl] N-[3-(3-methylsulfanyl-2,5-dioxo-pyrrolidin-1-yl)propyl]carbamate CAS Name: N-[3-[3-(methylthio)-2,5-dioxo-1-pyrrolidinyl]propyl]carbamic acid [(3S,7S,10R,11S,12S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl] ester IUPAC Name: [(3S,7S,10R,11S,12S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl] N-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propyl]carbamate Traditional Name: N-[3-[2,5-diketo-3-(methylthio)pyrrolidino]propyl]carbamic acid [(3S,7S,10R,11S,12S)-10-allyl-11-hydroxy-5,9-diketo-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl] ester Formula: C39H53N3O9S2 MolecularWeight: 771.98282

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)CC=C)(C)C)OC(=O)NCCCN3C(=O)CC(C3=O)SC)C4=CC5=C(C=C4)SC(=N5)C)C

Isomeric SMILES

C[C@H]1CCCC2(C(O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)CC=C)(C)C)OC(=O)NCCCN3C(=O)CC(C3=O)SC)C4=CC5=C(C=C4)SC(=N5)C)C

InChI

InChI=1S/C39H53N3O9S2/c1-8-11-25-34(45)22(2)12-9-15-39(6)31(51-39)19-27(24-13-14-28-26(18-24)41-23(3)53-28)49-33(44)21-30(38(4,5)35(25)46)50-37(48)40-16-10-17-42-32(43)20-29(52-7)36(42)47/h8,13-14,18,22,25,27,29-31,34,45H,1,9-12,15-17,19-21H2,2-7H3,(H,40,48)/t22-,25+,27-,29?,30-,31?,34-,39?/m0/s1