8-chloranyl-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine; [2-oxidanylidene-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] ethanoate

Systemtic Name: 8-chloranyl-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine; [2-oxidanylidene-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] ethanoate Openeye Name: 8-chloro-6-piperazin-1-yl-benzo[b][1,4]benzoxazepine; [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate CAS Name: acetic acid [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester; 8-chloro-6-(1-piperazinyl)benzo[b][1,4]benzoxazepine IUPAC Name: 8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine; [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate Traditional Name: acetic acid [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester; 8-chloro-6-piperazino-benzo[b][1,4]benzoxazepine Formula: C41H48ClN3O7 MolecularWeight: 730.28872

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O.C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

Isomeric SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O.C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C24H32O6.C17H16ClN3O/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22;18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3;1-6,11,19H,7-10H2/t13-,16-,17-,19-,21+,22-,23-,24-;/m0./s1