(5S,5aS,8aR,9R)-5-[(3-aminophenyl)amino]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride

Systemtic Name: (5S,5aS,8aR,9R)-5-[(3-aminophenyl)amino]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride Openeye Name: (5S,5aS,8aR,9R)-5-(3-aminoanilino)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride CAS Name: (5S,5aS,8aR,9R)-5-(3-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride IUPAC Name: (5S,5aS,8aR,9R)-5-(3-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride Traditional Name: (5S,5aS,8aR,9R)-5-(3-aminoanilino)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one hydrochloride Formula: C27H27ClN2O7 MolecularWeight: 526.96548

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)NC6=CC=CC(=C6)N.Cl

Isomeric SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC=CC(=C6)N.Cl

InChI

InChI=1S/C27H26N2O7.ClH/c1-32-21-6-13(7-22(33-2)26(21)30)23-16-9-19-20(36-12-35-19)10-17(16)25(18-11-34-27(31)24(18)23)29-15-5-3-4-14(28)8-15;/h3-10,18,23-25,29-30H,11-12,28H2,1-2H3;1H/t18-,23+,24-,25+;/m0./s1