![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)
| Key Physical Properties | Value | Condition |
| Molecular Weight | 641.75 | - |
| Boiling Point (Predicted) | 768.7±60.0 °C | Press: 760 Torr |
| Density (Predicted) | 1.237±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr |
| pKa (Predicted) | 14.50±0.40 | Most Acidic Temp: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7
Isomeric SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m0/s1
InChI Key
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Other Names for this Substance
1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Properties available |
| Biological |
| Chemical |
| Density |
| Lipinski |
| Structure Related |
| Thermal |
Biological
| Property | Value | Condition | Source |
| Bioconcentration Factor | 1.00 x 106 | pH 1; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 2; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 3; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 4; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 5; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 6; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 7; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 8; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | pH 9; Temp: 25 °C | (1) ACD |
| Bioconcentration Factor | 1.00 x 106 | 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 | 7.70 x 105 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 10; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| logD | 8.29 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 8.29 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 8.289±0.729 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 4.7 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Mass Solubility | 4.7 x 10-6 g/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.3 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Property | Value | Condition | Source |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | Unbuffered Water pH 7.00; Temp: 25 °C | (1) ACD |
| Molecular Weight | 641.75 | ||
| pKa | 14.50±0.40 | Most Acidic Temp: 25 °C | (1) ACD |
| pKa | -3.24±0.60 | Most Basic Temp: 25 °C | (1) ACD |
| Vapor Pressure | 7.42 x 10-25 Torr | 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 | 1.237±0.06 g/cm3 | Temp: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volume | 518.4±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 | 12 | (1) ACD | |
| H Acceptors | 7 | (1) ACD | |
| H Donors | 1 | (1) ACD | |
| H Donor/Acceptor Sum | 8 | (1) ACD | |
| logP | 8.289±0.729 | Temp: 25 °C | (1) ACD |
| Molecular Weight | 641.75 |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Structure Related
| Property | Value |
Condition |
Source |
| Polar Surface Area | 77.5 A2 | (1) ACD | |
(1) Calculated using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Property | Value | Condition | Source |
| Boiling Point | 768.7±60.0 °C | Press: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 117.42±3.0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 418.7±32.9 °C | (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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