[(1S,3S,7S,8S,10S,11R,12S,16S)-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-5,9-bis(oxidanylidene)-8-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-16-yl]methyl benzoate

Systemtic Name: [(1S,3S,7S,8S,10S,11R,12S,16S)-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-5,9-bis(oxidanylidene)-8-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-16-yl]methyl benzoate Openeye Name: [(1S,3S,7S,8S,10S,11R,12S,16S)-8-allyl-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-16-yl]methyl benzoate CAS Name: benzoic acid [(1S,3S,7S,8S,10S,11R,12S,16S)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-4-thiazolyl)prop-1-en-2-yl]-5,9-dioxo-8-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-16-yl]methyl ester IUPAC Name: [(1S,3S,7S,8S,10S,11R,12S,16S)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-8-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-16-yl]methyl benzoate Traditional Name: benzoic acid [(1S,3S,7S,8S,10S,11R,12S,16S)-8-allyl-7,11-dihydroxy-5,9-diketo-8,10,12-trimethyl-3-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-4,17-dioxabicyclo[14.1.0]heptadecan-16-yl]methyl ester Formula: C36H47NO8S MolecularWeight: 653.82528

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)CC=C)O)C(=CC3=CSC(=N3)C)C)COC(=O)C4=CC=CC=C4

Isomeric SMILES

C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H]([C@](C(=O)[C@H]([C@@H]1O)C)(C)CC=C)O)/C(=C/C3=CSC(=N3)C)/C)COC(=O)C4=CC=CC=C4

InChI

InChI=1S/C36H47NO8S/c1-7-15-35(6)29(38)19-31(39)44-28(23(3)17-27-20-46-25(5)37-27)18-30-36(45-30,21-43-34(42)26-13-9-8-10-14-26)16-11-12-22(2)32(40)24(4)33(35)41/h7-10,13-14,17,20,22,24,28-30,32,38,40H,1,11-12,15-16,18-19,21H2,2-6H3/b23-17+/t22-,24-,28-,29-,30-,32+,35-,36-/m0/s1