C42H39N3O8 Not Yet Assigned
| Key Physical Properties | Value | Condition |
| Molecular Weight | 713.78 | - |
| Density (Predicted) | 1.315±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 8.23±0.10 | Most Acidic 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
Isomeric SMILES
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 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 Key
HDUMRQQRYJOBFS-YXWIYCFASA-N
| Properties available |
| Biological |
| Properties available |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 41700 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 41700 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 41700 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 41700 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 41700 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 41200 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 36900 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 18100 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 3290 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 718 | pH 10; Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemical
| Property | Value | Condition | Source |
| 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 |
| Property | Value | Condition | Source |
| 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 |
| Mass Intrinsic Solubility | 5.1 x 10-7 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.1 x 10-7 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.7 x 10-7 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 1.1 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 6.4 x 10-6 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 2.9 x 10-5 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 5.7 x 10-7 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.1 x 10-10 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.1 x 10-10 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.2 x 10-10 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 1.6 x 10-9 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molar Solubility | 9.0 x 10-9 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 4.1 x 10-8 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 8.0 x 10-10 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molecular Weight | 713.78 | ||
| pKa | 8.23±0.10 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -1.90±0.20 | Most Basic Temp: 25 °C | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Density
| Property | Value | Condition | Source |
| Density | 1.315±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 542.7±3.0 cm3/mol | Temp: 20 °C; Press: 760 Torr | (1) ACD |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Property | Value | Condition | Source |
| Freely Rotatable Bonds | 13 | (1) ACD | |
| H Acceptors | 11 | (1) ACD | |
| H Donors | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 6.382±0.644 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 713.78 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 136 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra available
1H NMR
13C NMR
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![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9CI, ACI)](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo-300x300.jpg)