[(2S,4R,5aS,6S,8S,9S,9aR,10S,10aS)-4-acetyloxy-9-(acetyloxymethyl)-2-[(2R,3S)-3-benzamido-2-oxidanyl-3-phenyl-propanoyl]oxy-3,5a-dimethyl-6,8,9-tris(oxidanyl)-5-oxidanylidene-10a-prop-1-en-2-yl-1,2,4,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] benzoate

Systemtic Name: [(2S,4R,5aS,6S,8S,9S,9aR,10S,10aS)-4-acetyloxy-9-(acetyloxymethyl)-2-[(2R,3S)-3-benzamido-2-oxidanyl-3-phenyl-propanoyl]oxy-3,5a-dimethyl-6,8,9-tris(oxidanyl)-5-oxidanylidene-10a-prop-1-en-2-yl-1,2,4,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] benzoate Openeye Name: [(2S,4R,5aS,6S,8S,9S,9aR,10S,10aS)-4-acetoxy-9-(acetoxymethyl)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-6,8,9-trihydroxy-10a-isopropenyl-3,5a-dimethyl-5-oxo-1,2,4,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] benzoate CAS Name: benzoic acid [(2S,4R,5aS,6S,8S,9S,9aR,10S,10aS)-4-acetyloxy-9-(acetyloxymethyl)-2-[(2R,3S)-3-benzamido-2-hydroxy-1-oxo-3-phenylpropoxy]-6,8,9-trihydroxy-3,5a-dimethyl-10a-(1-methylethenyl)-5-oxo-1,2,4,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] ester IUPAC Name: [(2S,4R,5aS,6S,8S,9S,9aR,10S,10aS)-4-acetyloxy-9-(acetyloxymethyl)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-6,8,9-trihydroxy-3,5a-dimethyl-5-oxo-10a-prop-1-en-2-yl-1,2,4,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] benzoate Traditional Name: benzoic acid [(2S,4R,5aS,6S,8S,9S,9aR,10S,10aS)-4-acetoxy-9-(acetoxymethyl)-2-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-6,8,9-trihydroxy-10a-isopropenyl-5-keto-3,5a-dimethyl-1,2,4,6,7,8,9a,10-octahydrobenz[f]azulen-10-yl] ester Formula: C47H51NO14 MolecularWeight: 853.90614

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(C(=O)C3(C(CC(C(C3C(C2(CC1OC(=O)C(C(C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)C(=C)C)OC(=O)C6=CC=CC=C6)(COC(=O)C)O)O)O)C)OC(=O)C

Isomeric SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)C(=C)C)OC(=O)C6=CC=CC=C6)(COC(=O)C)O)O)O)C)OC(=O)C

InChI

InChI=1S/C47H51NO14/c1-25(2)46-23-32(61-44(57)37(53)36(29-16-10-7-11-17-29)48-42(55)30-18-12-8-13-19-30)26(3)35(46)38(60-28(5)50)40(54)45(6)33(51)22-34(52)47(58,24-59-27(4)49)39(45)41(46)62-43(56)31-20-14-9-15-21-31/h7-21,32-34,36-39,41,51-53,58H,1,22-24H2,2-6H3,(H,48,55)/t32-,33-,34-,36-,37+,38+,39-,41-,45+,46-,47-/m0/s1