A1ALJ
Summary
| Name: | 1-[11-(dipyrrometheneboron difluoride)undecanoyl]-rac-glycerol |
| Synonyms: | [(2~{S})-2,3-bis(oxidanyl)propyl] 11-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]undecanoate |
| Formula: | C27 H41 B F2 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 506.433 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S})-2,3-bis(oxidanyl)propyl] 11-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]undecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H41BF2N2O4/c1-19-15-21(3)31-26(19)24(27-20(2)16-22(4)32(27)28(31,29)30)13-11-9-7-5-6-8-10-12-14-25(35)36-18-23(34)17-33/h15-16,23,33-34H,5-14,17-18H2,1-4H3/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | MYLJZUQNPWUJDF-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[C@@H](O)CO |
| SMILES | CACTVS | 3.385 | Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCCCCCCCC(=O)OC[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | B1(n2c(cc(c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OC[C@H](CO)O)C)C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | B1(n2c(cc(c2C(=C3[N]1=C(C=C3C)C)CCCCCCCCCCC(=O)OCC(CO)O)C)C)(F)F |
