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Molecule
Denudatine
CAS: 26166-37-0 · C22H33NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26166-37-0
- Molecular Formula
- C22H33NO2
- Molecular Mass
- 343.51 g/mol
Identifiers
CAS Registry Number
26166-37-0
SMILES
C=C1[C@H]2CC[C@]3([C@@H]([C@H]2O)[C@@]24CCC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1O
InChI Key
OVXLNQAYPUEDSI-ZAWREGRRSA-N
InChI
InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1
Names and Synonyms
- Denudatine Synonym
- 8,10a-Ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-7,10-diol, 1-ethyldodecahydro-3-methyl-9-methylene-, (3R,6aS,6bS,7S,8R,10R,10aS,11R,11aR,13R)- Synonym
- Denudatine Synonym
- 7,20-Cycloatidane-11,15-diol, 16,17-didehydro-21-ethyl-4-methyl-, (11β,15β)- Synonym
- (3R,6aS,6bS,7S,8R,10R,10aS,11R,11aR,13R)-1-Ethyldodecahydro-3-methyl-9-methylene-8,10a-ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-7,10-diol Synonym
- 8,10a-Ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-7,10-diol, 1-ethyldodecahydro-3-methyl-9-methylene-, [3R-(3α,6aα,6bα,7α,8β,10α,10aβ,11α,11aβ,13R*)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 343.51 g/mol | CAS Common Chemistry |
| 343.51099999999997 g/mol | RDKit | |
| 343.511 g/mol | RDKit | |
| Canonical SMILES | OC1C(=C)C2CCC13C4CC5C6(C)CN(CC)C4C5(CCC6)C3C2O | CAS Common Chemistry |
| InChI | InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OVXLNQAYPUEDSI-ZAWREGRRSA-N | CAS Common Chemistry |
| Melting Point | 248-249 °C | CAS Common Chemistry |
| Name | Denudatine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | 2.821000000000002 | RDKit |
| 2.821 | RDKit | |
| Molar Refractivity | 96.82360000000006 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 343.251129296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 343.51 g/mol. Edit any field — others recompute live.
