C42H39N3O8 nog niet toegewezen
| Belangrijkste fysieke eigenschappen | Waarde | Voorwaarde |
| Molecuulgewicht | 713.78 | - |
| Dichtheid (voorspeld) | 1,315 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr |
| PKA (voorspeld) | 8,23 ± 0,10 | Meest zure temperatuur: 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
Isomere glimlach
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
Inchi
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 (53-37) 4 5-25-35 (40 (48) 44-41 (45) 49) 39 (47) 43-24-28-11-8-10-27-9-9-6-7-14-34 (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 sleutel
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Eigenschappen beschikbaar |
| Biologisch |
| Eigenschappen beschikbaar |
| Chemisch |
| Dikte |
| Lipinski |
| Structuur gerelateerd |
Biologisch
| Eigendom | Waarde | Voorwaarde | Bron |
| Bioconcentratiefactor | 41700 | pH 1; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 41700 | pH 2; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 41700 | pH 3; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 41700 | pH 4; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 41700 | pH 5; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 41200 | pH 6; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 36900 | pH 7; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 18100 | pH 8; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 3290 | pH 9; Temp: 25 ° C | (1) ACD |
| Bioconcentratiefactor | 718 | pH 10; Temp: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigendom | Waarde | Voorwaarde | Bron |
| 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 |
| Eigendom | Waarde | Voorwaarde | Bron |
| 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 |
| logp | 6.382 ± 0,644 | Temp: 25 ° C | (1) ACD |
| Massale intrinsieke oplosbaarheid | 5.1 x 10-7 g/l | Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.1 x 10-7 g/l | pH 1; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.1 x 10-7 g/l | pH 2; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.1 x 10-7 g/l | pH 3; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.1 x 10-7 g/l | pH 4; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.1 x 10-7 g/l | pH 5; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.1 x 10-7 g/l | pH 6; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.7 x 10-7 g/l | pH 7; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 1.1 x 10-6 g/l | pH 8; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 6.4 x 10-6 g/l | pH 9; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 2.9 x 10-5 g/l | pH 10; Temp: 25 ° C | (1) ACD |
| Massale oplosbaarheid | 5.7 x 10-7 g/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Molaire intrinsieke oplosbaarheid | 7.1 x 10-10 mol/l | Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.1 x 10-10 mol/l | pH 1; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.1 x 10-10 mol/l | pH 2; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.1 x 10-10 mol/l | pH 3; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.1 x 10-10 mol/l | pH 4; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.1 x 10-10 mol/l | pH 5; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 7.2 x 10-10 mol/l | pH 6; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 8,0 x 10-10 mol/l | pH 7; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 1.6 x 10-9 mol/l | pH 8; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 9,0 x 10-9 mol/l | pH 9; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 4.1 x 10-8 mol/l | pH 10; Temp: 25 ° C | (1) ACD |
| Molaire oplosbaarheid | 8,0 x 10-10 mol/l | Ongebufferde water pH 7,00; Temp: 25 ° C | (1) ACD |
| Eigendom | Waarde | Voorwaarde | Bron |
| Molecuulgewicht | 713.78 | ||
| pka | 8,23 ± 0,10 | Meest zure temperatuur: 25 ° C | (1) ACD |
| pka | -1,90 ± 0,20 | Meest basistemperatuur: 25 ° C | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Dikte
| Eigendom | Waarde | Voorwaarde | Bron |
| Dikte | 1,315 ± 0,06 g/cm3 | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molair volume | 542,7 ± 3,0 cm3/mol | Temp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigendom | Waarde | Voorwaarde | Bron |
| Vrij roteerbare bindingen | 13 | (1) ACD | |
| H ACCEPTORS | 11 | (1) ACD | |
| H Donoren | 3 | (1) ACD | |
| H Donor/Acceptor -som | 14 | (1) ACD | |
| logp | 6.382 ± 0,644 | Temp: 25 ° C | (1) ACD |
| Molecuulgewicht | 713.78 |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Structuur gerelateerd
| Eigendom | Waarde | Voorwaarde | Bron |
| Pooloppervlak | 136 A2 | (1) ACD | |
(1) Berekend met behulp van Advanced Chemistry Development (ACD/Labs) Software v11.02 (© 1994-2023 ACD/Labs)
Spectra beschikbaar
1H NMR
13c NMR
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