[(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(3aS,6R,7S,7aS)-2-(3,5-ditert-butyl-4-oxidanyl-phenyl)-4,4-dimethyl-7-(2-methylpropanoyloxy)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1R)-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate

Systemtic Name: [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(3aS,6R,7S,7aS)-2-(3,5-ditert-butyl-4-oxidanyl-phenyl)-4,4-dimethyl-7-(2-methylpropanoyloxy)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-11-ethyl-9,13,15-trimethyl-8-oxidanyl-18-[(1R)-1-oxidanylethyl]-2-oxidanylidene-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-5-methoxy-2-methyl-4-oxidanyl-oxan-3-yl] 3,5-bis(chloranyl)-2-ethyl-4,6-bis(oxidanyl)benzoate Openeye Name: [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(3aS,6R,7S,7aS)-2-(3,5-ditert-butyl-4-hydroxy-phenyl)-4,4-dimethyl-7-(2-methylpropanoyloxy)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-tetrahydropyran-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxy-benzoate CAS Name: 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(3aS,6R,7S,7aS)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-dimethyl-7-(2-methyl-1-oxopropoxy)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(3aS,6R,7S,7aS)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-dimethyl-7-(2-methylpropanoyloxy)-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate Traditional Name: 3,5-dichloro-2-ethyl-4,6-dihydroxy-benzoic acid [(2S,3R,4R,5R,6S)-6-[[(3E,5E,8S,9E,11S,12R,13E,15E,18S)-12-[[(3aS,6R,7S,7aS)-2-(3,5-ditert-butyl-4-hydroxy-phenyl)-7-isobutyryloxy-4,4-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-2-keto-9,13,15-trimethyl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C67H94Cl2O19 MolecularWeight: 1274.35786

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C=C(C(CC=CC=C(C(=O)OC(CC=C(C=C(C1OC2C(C3C(C(O2)(C)C)OC(O3)C4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C)OC(=O)C(C)C)C)C)C(C)O)COC5C(C(C(C(O5)C)OC(=O)C6=C(C(=C(C(=C6O)Cl)O)Cl)CC)O)OC)O)C

Isomeric SMILES

CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)O[C@@H](C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@@H]3[C@@H](C(O2)(C)C)OC(O3)C4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C)OC(=O)C(C)C)\C)\C)[C@@H](C)O)\CO[C@@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C6=C(C(=C(C(=C6O)Cl)O)Cl)CC)O)OC)O)\C

InChI

InChI=1S/C67H94Cl2O19/c1-19-38-28-34(6)44(71)24-22-21-23-39(31-80-63-55(79-18)52(75)54(37(9)81-63)83-61(78)46-41(20-2)47(68)51(74)48(69)50(46)73)60(77)82-45(36(8)70)26-25-33(5)27-35(7)53(38)85-64-57(84-59(76)32(3)4)56-58(67(16,17)88-64)87-62(86-56)40-29-42(65(10,11)12)49(72)43(30-40)66(13,14)15/h21-23,25,27-30,32,36-38,44-45,52-58,62-64,70-75H,19-20,24,26,31H2,1-18H3/b22-21+,33-25+,34-28+,35-27+,39-23+/t36-,37+,38+,44+,45+,52-,53+,54+,55-,56-,57+,58+,62?,63+,64-/m1/s1