C42H39N3O8 ännu inte tilldelad
| Viktiga fysiska egenskaper | Värde | Skick |
| Molekylvikt | 713.78 | - |
| Densitet (förutspådd) | 1,315 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (förutspådd) | 8.23 ± 0,10 | Mest sura temp: 25 ° C |
Canonical SMILES O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7)C(O)C4
Isomer leenden
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC=3C4=C(C=CC3)C=CC=C4)=O)C(=O)NC2=O)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C 7=CC=CC=C7
Tum
InChI=1S/C42H39N3O8/c1-50-32-19-15-30(16-20-32)42(29-12-4-3-5-13-29,31-17-21-33(51-2)22-18-31)52-26-37-36(46)23-38(53-37)4 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10-27-9-6-7-14-34 (27) 28/H3-22,25,36-38,46H, 23-24,26H2,1-2H3, (H, 43,47) (H, 44,48,49)/T36-, 37+, 38+/m0/s1
Inchi -nyckel
Hdumrqqryjobfs-yxwiycfasa-n
| Egenskaper tillgängliga |
| Biologisk |
| Egenskaper tillgängliga |
| Kemisk |
| Densitet |
| Lipinski |
| Strukturrelaterad |
Biologisk
| Egendom | Värde | Skick | Källa |
| Biokoncentrationsfaktor | 41700 | pH 1; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | ph 2; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 3; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 4; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 41700 | pH 5; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 41200 | pH 6; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 36900 | pH 7; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 18100 | pH 8; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 3290 | pH 9; Temp: 25 ° C | (1) ACD |
| Biokoncentrationsfaktor | 718 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Kemisk
| Egendom | Värde | Skick | Källa |
| Koc | 70600 | pH 1; Temp: 25 ° C | (1) ACD |
| Koc | 70600 | ph 2; Temp: 25 ° C | (1) ACD |
| Koc | 70600 | pH 3; Temp: 25 ° C | (1) ACD |
| Koc | 70600 | pH 4; Temp: 25 ° C | (1) ACD |
| Koc | 70500 | pH 5; Temp: 25 ° C | (1) ACD |
| Koc | 69700 | pH 6; Temp: 25 ° C | (1) ACD |
| Koc | 62400 | pH 7; Temp: 25 ° C | (1) ACD |
| Koc | 30600 | pH 8; Temp: 25 ° C | (1) ACD |
| Koc | 5560 | pH 9; Temp: 25 ° C | (1) ACD |
| Koc | 1210 | pH 10; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | pH 1; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | ph 2; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | pH 3; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| logd | 6.38 | pH 4; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | pH 5; Temp: 25 ° C | (1) ACD |
| logd | 6.38 | pH 6; Temp: 25 ° C | (1) ACD |
| logd | 6.33 | pH 7; Temp: 25 ° C | (1) ACD |
| logd | 6.02 | pH 8; Temp: 25 ° C | (1) ACD |
| logd | 5.28 | pH 9; Temp: 25 ° C | (1) ACD |
| logd | 4.62 | pH 10; Temp: 25 ° C | (1) ACD |
| inloggning | 6.382 ± 0,644 | Temp: 25 ° C | (1) ACD |
| Massa inneboende löslighet | 5.1 x 10-7 g/l | Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-7 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-7 g/l | ph 2; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-7 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-7 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-7 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5.1 x 10-7 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,7 x 10-7 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 1,1 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 6.4 x 10-6 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 2,9 x 10-5 g/L | pH 10; Temp: 25 ° C | (1) ACD |
| Masslöslighet | 5,7 x 10-7 g/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Molar inre löslighet | 7.1 x 10-10 mol/l | Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7.1 x 10-10 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7.1 x 10-10 mol/l | ph 2; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7.1 x 10-10 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7.1 x 10-10 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7.1 x 10-10 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 7,2 x 10-10 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 8,0 x 10-10 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 1,6 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 9,0 x 10-9 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 4,1 x 10-8 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Mollöslighet | 8,0 x 10-10 mol/l | Obufferat vatten pH 7,00; Temp: 25 ° C | (1) ACD |
| Egendom | Värde | Skick | Källa |
| Molekylvikt | 713.78 | ||
| pka | 8.23 ± 0,10 | Mest sura temp: 25 ° C | (1) ACD |
| pka | -1,90 ± 0,20 | Mest grundläggande temp: 25 ° C | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Densitet
| Egendom | Värde | Skick | Källa |
| Densitet | 1,315 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molvolym | 542,7 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Lipinski
| Egendom | Värde | Skick | Källa |
| Fritt roterbara bindningar | 13 | (1) ACD | |
| H acceptorer | 11 | (1) ACD | |
| H givare | 3 | (1) ACD | |
| H givare/acceptor summa | 14 | (1) ACD | |
| inloggning | 6.382 ± 0,644 | Temp: 25 ° C | (1) ACD |
| Molekylvikt | 713.78 |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Strukturrelaterad
| Egendom | Värde | Skick | Källa |
| Polär yta | 136 A2 | (1) ACD | |
(1) Beräknad med hjälp av Advanced Chemistry Development (ACD/LABS) Software V11.02 (© 1994-2023 ACD/LABS)
Spektra tillgängligt
1H NMR
13C NMR
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