C42H39N3O8 Nondum Assignatum
| Proprietates Physicae Claves | Valor | Conditio |
| Pondus Moleculare | 713.78 | - |
| Densitas (Praedicta) | 1.315±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr |
| pKa (Praedictum) | 8.23±0.10 | Temperatura Acida Maxima: 25°C |
SMILES Canonica 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
Subrisus Isomerici
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)C7=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. 5-25-35(40(48)44-41(45)49)39(47)43-24-28-11-8-10-279-6-7-14-34(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
Clavis InChI
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Proprietates praesto |
| Biologicus |
| Proprietates praesto |
| Chemica |
| Densitas |
| Lipinski |
| Structurae Relata |
Biologicus
| Possessio | Valor | Conditio | Fons |
| Factor Bioconcentrationis | 41700 | pH 1; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 41700 | pH 2; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 41700 | pH 3; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 41700 | pH 4; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 41700 | pH 5; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 41200 | pH 6; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 36900 | pH 7; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 18100 | pH 8; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | 3290 | pH 9; Temperatura: 25°C | (1) ACD |
| Factor Bioconcentrationis | DCCXVIII | pH 10; Temperatura: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Chemica
| Possessio | Valor | Conditio | Fons |
| Koc | 70600 | pH 1; Temperatura: 25°C | (1) ACD |
| Koc | 70600 | pH 2; Temperatura: 25°C | (1) ACD |
| Koc | 70600 | pH 3; Temperatura: 25°C | (1) ACD |
| Koc | 70600 | pH 4; Temperatura: 25°C | (1) ACD |
| Koc | 70500 | pH 5; Temperatura: 25°C | (1) ACD |
| Koc | 69700 | pH 6; Temperatura: 25°C | (1) ACD |
| Koc | 62400 | pH 7; Temperatura: 25°C | (1) ACD |
| Koc | 30600 | pH 8; Temperatura: 25°C | (1) ACD |
| Koc | 5560 | pH 9; Temperatura: 25°C | (1) ACD |
| Koc | 1210 | pH 10; Temperatura: 25°C | (1) ACD |
| logD | 6.38 | pH 1; Temperatura: 25°C | (1) ACD |
| logD | 6.38 | pH 2; Temperatura: 25°C | (1) ACD |
| logD | 6.38 | pH 3; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| logD | 6.38 | pH 4; Temperatura: 25°C | (1) ACD |
| logD | 6.38 | pH 5; Temperatura: 25°C | (1) ACD |
| logD | 6.38 | pH 6; Temperatura: 25°C | (1) ACD |
| logD | 6.33 | pH 7; Temperatura: 25°C | (1) ACD |
| logD | 6.02 | pH 8; Temperatura: 25°C | (1) ACD |
| logD | 5.28 | pH 9; Temperatura: 25°C | (1) ACD |
| logD | 4.62 | pH 10; Temperatura: 25°C | (1) ACD |
| logP | 6.382±0.644 | Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Massae | 5.1 × 10⁻⁷ g/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁷ g/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁷ g/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁷ g/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁷ g/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁷ g/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.1 × 10⁻⁷ g/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.7 × 10⁻⁷ g/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 1.1 × 10⁻⁶ g/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 6.4 × 10⁻⁶ g/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 2.9 × 10⁻⁵ g/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Massae | 5.7 × 10⁻⁷ g/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Solubilitas Intrinseca Molaris | 7.1 × 10⁻⁵ mol/L | Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.1 × 10⁻⁵ mol/L | pH 1; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.1 × 10⁻⁵ mol/L | pH 2; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.1 × 10⁻⁵ mol/L | pH 3; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.1 × 10⁻⁵ mol/L | pH 4; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.1 × 10⁻⁵ mol/L | pH 5; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 7.2 × 10⁻⁵ mol/L | pH 6; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.0 × 10⁻⁵ mol/L | pH 7; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 1.6 × 10⁻⁹ mol/L | pH 8; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 9.0 × 10⁻⁹ mol/L | pH 9; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 4.1 × 10⁻⁸ mol/L | pH 10; Temperatura: 25°C | (1) ACD |
| Solubilitas Molaris | 8.0 × 10⁻⁵ mol/L | Aqua non tamponata pH 7.00; Temperatura: 25°C | (1) ACD |
| Possessio | Valor | Conditio | Fons |
| Pondus Moleculare | 713.78 | ||
| pKa | 8.23±0.10 | Temperatura Acida Maxima: 25°C | (1) ACD |
| pKa | -1.90±0.20 | Temperatura Maxima Fundamentalis: 25°C | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Densitas
| Possessio | Valor | Conditio | Fons |
| Densitas | 1.315±0.06 g/cm³ | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
| Volumen Molare | 542.7±3.0 cm³/mol | Temperatura: 20°C; Pressio: 760 Torr | (1) ACD |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Possessio | Valor | Conditio | Fons |
| Obligationes libere rotabiles | 13 | (1) ACD | |
| Acceptores H | 11 | (1) ACD | |
| Donatores H | 3 | (1) ACD | |
| Summa Donatoris/Acceptoris H | 14 | (1) ACD | |
| logP | 6.382±0.644 | Temperatura: 25°C | (1) ACD |
| Pondus Moleculare | 713.78 |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Structurae Relata
| Possessio | Valor | Conditio | Fons |
| Area Superficialis Polaris | 136 A2 | (1) ACD | |
(1) Computatum utens Programmate Progressionis Chemiae Provectioris (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra praesto sunt
1H NMR
13C NMR
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