3-methoxy-4,7-dimethyl-10-[[[4-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxyethanoylamino]methyl]phenyl]amino]methyl]-9-oxidanyl-6-oxidanylidene-benzo[b][1,4]benzodioxepine-1-carboxylic acid

Systemtic Name: 3-methoxy-4,7-dimethyl-10-[[[4-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxyethanoylamino]methyl]phenyl]amino]methyl]-9-oxidanyl-6-oxidanylidene-benzo[b][1,4]benzodioxepine-1-carboxylic acid Openeye Name: 9-hydroxy-10-[[4-[[[2-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-3-methoxy-4,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-1-carboxylic acid CAS Name: 9-hydroxy-3-methoxy-4,7-dimethyl-10-[[4-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxoethyl]amino]methyl]anilino]methyl]-6-oxo-1-benzo[b][1,4]benzodioxepincarboxylic acid IUPAC Name: 9-hydroxy-3-methoxy-4,7-dimethyl-10-[[4-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]anilino]methyl]-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid Traditional Name: 9-hydroxy-10-[[4-[[[2-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-6-keto-3-methoxy-4,7-dimethyl-benzo[b][1,4]benzodioxepin-1-carboxylic acid Formula: C37H44N2O9 MolecularWeight: 660.75326

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OCC(=O)NCC2=CC=C(C=C2)NCC3=C(C=C(C4=C3OC5=C(C(=C(C=C5C(=O)O)OC)C)OC4=O)C)O)C(C)C

Isomeric SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCC2=CC=C(C=C2)NCC3=C(C=C(C4=C3OC5=C(C(=C(C=C5C(=O)O)OC)C)OC4=O)C)O)C(C)C

InChI

InChI=1S/C37H44N2O9/c1-19(2)25-12-7-20(3)13-30(25)46-18-31(41)39-16-23-8-10-24(11-9-23)38-17-27-28(40)14-21(4)32-34(27)47-35-26(36(42)43)15-29(45-6)22(5)33(35)48-37(32)44/h8-11,14-15,19-20,25,30,38,40H,7,12-13,16-18H2,1-6H3,(H,39,41)(H,42,43)/t20-,25+,30-/m1/s1