A1DMM
Summary
| Name: | (9P,11R)-9-(2-carboxy-3,4,5,6-tetrafluorophenyl)-14-ethyl-11,13,13,16,16-pentamethyl-2,3,5,6,7,11,12,13,14,16-decahydro-1H-pyrido[3,2,1-ij]pyrido[3',2':6,7]naphtho[2,3-f]quinolin-4-ium |
| Formula: | C37 H39 F4 N2 O2 |
| Formal charge: | 1 |
| Formula weight: | 619.711 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (9P,11R)-9-(2-carboxy-3,4,5,6-tetrafluorophenyl)-14-ethyl-11,13,13,16,16-pentamethyl-2,3,5,6,7,11,12,13,14,16-decahydro-1H-pyrido[3,2,1-ij]pyrido[3',2':6,7]naphtho[2,3-f]quinolin-4-ium |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(10~{R})-7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{21,25}]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl]-3,4,5,6-tetrakis(fluoranyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1c(F)c(F)c(F)c(F)c1C1=C2C=C3CCC[N+]=4CCCC(C3=4)=C2C(C)(C)c2cc3c(cc21)C(C)CC(C)(C)N3CC |
| InChI | InChI | 1.06 | InChI=1S/C37H38F4N2O2/c1-7-43-25-16-24-22(15-21(25)18(2)17-36(43,3)4)26(27-28(35(44)45)31(39)33(41)32(40)30(27)38)23-14-19-10-8-12-42-13-9-11-20(34(19)42)29(23)37(24,5)6/h14-16,18H,7-13,17H2,1-6H3/p+1/t18-/m1/s1 |
| InChIKey | InChI | 1.06 | FZVVFUGEBNAQKU-GOSISDBHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1c2cc3c(cc2[C@H](C)CC1(C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(F)c(F)c(F)c(F)c7C(O)=O |
| SMILES | CACTVS | 3.385 | CCN1c2cc3c(cc2[CH](C)CC1(C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(F)c(F)c(F)c(F)c7C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCN1c2cc3c(cc2[C@@H](CC1(C)C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(c(c(c(c7F)F)F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCN1c2cc3c(cc2C(CC1(C)C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(c(c(c(c7F)F)F)F)C(=O)O |
