82Z
Summary
| Name: | [(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate |
| Formula: | C27 H35 Cl N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 535.029 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(5~{S},6~{E},8~{S},9~{S},12~{R},13~{E},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H35ClN2O7/c1-15-7-6-8-22(35-4)21(32)13-23(37-27(29)34)17(3)10-16(2)20(31)14-25(33)30-19-11-18(9-15)12-24(36-5)26(19)28/h6-8,10-12,17,20,22-23,31H,9,13-14H2,1-5H3,(H2,29,34)(H,30,33)/b8-6?,15-7+,16-10+/t17-,20-,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | ZVEKPDFJWUKDJA-RWGYLTEZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1\C=C\C=C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@H](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2 |
| SMILES | CACTVS | 3.385 | CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1OC(=O)N)OC)/C)O)\C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O)CC1OC(=O)N)OC)C)O)C |
