(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[2-chloranyl-3,5-bis(oxidanyl)phenyl]carbonylamino]-2-oxidanyl-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[2-chloranyl-3,5-bis(oxidanyl)phenyl]carbonylamino]-2-oxidanyl-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloro-3,5-dihydroxy-benzoyl)amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide CAS Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[[(2-chloro-3,5-dihydroxyphenyl)-oxomethyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloro-3,5-dihydroxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2-chloro-3,5-dihydroxy-benzoyl)amino]-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide Formula: C31H42ClN3O5 MolecularWeight: 572.13528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C4=CC(=CC(=C4Cl)O)O)O

Isomeric SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=CC(=CC(=C4Cl)O)O)O

InChI

InChI=1S/C31H42ClN3O5/c1-31(2,3)34-30(40)25-14-20-11-7-8-12-21(20)17-35(25)18-27(38)24(13-19-9-5-4-6-10-19)33-29(39)23-15-22(36)16-26(37)28(23)32/h4-6,9-10,15-16,20-21,24-25,27,36-38H,7-8,11-14,17-18H2,1-3H3,(H,33,39)(H,34,40)/t20-,21+,24-,25-,27+/m0/s1