[(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-2,8-diacetyloxy-3,5a-dimethyl-4,5,6,9,10-pentakis(oxidanyl)-10a-(2-oxidanylpropan-2-yl)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-9-yl]methyl benzoate

Systemtic Name: [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-2,8-diacetyloxy-3,5a-dimethyl-4,5,6,9,10-pentakis(oxidanyl)-10a-(2-oxidanylpropan-2-yl)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-9-yl]methyl benzoate Openeye Name: [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-2,8-diacetoxy-4,5,6,9,10-pentahydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-9-yl]methyl benzoate CAS Name: benzoic acid [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-2,8-diacetyloxy-4,5,6,9,10-pentahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-9-yl]methyl ester IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-2,8-diacetyloxy-4,5,6,9,10-pentahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-9-yl]methyl benzoate Traditional Name: benzoic acid [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-2,8-diacetoxy-4,5,6,9,10-pentahydroxy-10a-(1-hydroxy-1-methyl-ethyl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benz[f]azulen-9-yl]methyl ester Formula: C31H42O12 MolecularWeight: 606.65798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(C(C3(C(CC(C(C3C(C2(CC1OC(=O)C)C(C)(C)O)O)(COC(=O)C4=CC=CC=C4)O)OC(=O)C)O)C)O)O

Isomeric SMILES

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)(COC(=O)C4=CC=CC=C4)O)OC(=O)C)O)C)O)O

InChI

InChI=1S/C31H42O12/c1-15-19(42-16(2)32)13-30(28(4,5)39)22(15)23(35)25(36)29(6)20(34)12-21(43-17(3)33)31(40,24(29)26(30)37)14-41-27(38)18-10-8-7-9-11-18/h7-11,19-21,23-26,34-37,39-40H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31-/m0/s1