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1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20,23,26-Octaoxa-2-Azanonacosanedioate
CAS: 756526-02-0 | C34H49NO12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
756526-02-0
Molecular Formula:
C34H49NO12
Molecular Mass:
663.76 g/mol
Names and Synonyms:
1-(9H-Fluoren-9-Ylmethyl) 5,8,11,14,17,20,23,26-Octaoxa-2-Azanonacosanedioate
5,8,11,14,17,20,23,26-Octaoxa-2-azanonacosanedioic acid, 1-(9H-fluoren-9-ylmethyl) ester
1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20,23,26-octaoxa-2-azanonacosanedioate
1-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid
Identifiers:
SMILES:
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=C(O)OCC1c2ccccc2-c2ccccc21
InChI:
InChI=1S/C34H49NO12/c36-33(37)9-11-39-13-15-41-17-19-43-21-23-45-25-26-46-24-22-44-20-18-42-16-14-40-12-10-35-34(38)47-27-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-8,32H,9-27H2,(H,35,38)(H,36,37)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 663.76 g/mol | CAS Common Chemistry |
| 663.7610000000004 g/mol | RDKit | |
| 663.3254760079999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1C=2C=CC=CC2C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C34H49NO12/c36-33(37)9-11-39-13-15-41-17-19-43-21-23-45-25-26-46-24-22-44-20-18-42-16-14-40-12-10-35-34(38)47-27-32-30-7-3-1-5-28(30)29-6-2-4-8-31(29)32/h1-8,32H,9-27H2,(H,35,38)(H,36,37) | CAS Common Chemistry |
| InChI Key | InChIKey=VYXGUCLTEWCVRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(9H-Fluoren-9-ylmethyl) 5,8,11,14,17,20,23,26-octaoxa-2-azanonacosanedioate | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 29 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.96 Ų | RDKit |
| LogP | 3.337000000000006 | RDKit |
| Molar Refractivity | 173.40859999999947 | RDKit |
