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

Systemtic Name: [(2R,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-9-(hydroxymethyl)-2-methoxy-3,5a-dimethyl-4,5,6,8,9-pentakis(oxidanyl)-10a-(2-oxidanylpropan-2-yl)-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-10-yl] benzoate Openeye Name: [(2R,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-4,5,6,8,9-pentahydroxy-9-(hydroxymethyl)-10a-(1-hydroxy-1-methyl-ethyl)-2-methoxy-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-10-yl] benzoate CAS Name: benzoic acid [(2R,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-4,5,6,8,9-pentahydroxy-9-(hydroxymethyl)-10a-(2-hydroxypropan-2-yl)-2-methoxy-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-10-yl] ester IUPAC Name: [(2R,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-4,5,6,8,9-pentahydroxy-9-(hydroxymethyl)-10a-(2-hydroxypropan-2-yl)-2-methoxy-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-10-yl] benzoate Traditional Name: benzoic acid [(2R,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-4,5,6,8,9-pentahydroxy-10a-(1-hydroxy-1-methyl-ethyl)-2-methoxy-3,5a-dimethyl-9-methylol-2,4,5,6,7,8,9a,10-octahydro-1H-benz[f]azulen-10-yl] ester Formula: C28H40O10 MolecularWeight: 536.6112

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C28H40O10/c1-14-16(37-5)12-27(25(2,3)35)19(14)20(32)22(33)26(4)17(30)11-18(31)28(36,13-29)21(26)23(27)38-24(34)15-9-7-6-8-10-15/h6-10,16-18,20-23,29-33,35-36H,11-13H2,1-5H3/t16-,17+,18+,20-,21+,22+,23+,26-,27+,28+/m1/s1