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Molecule
Tuberostemonine
CAS: 6879-01-2 · C22H33NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6879-01-2
- Molecular Formula
- C22H33NO4
- Molecular Mass
- 375.51 g/mol
Identifiers
CAS Registry Number
6879-01-2
SMILES
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChI Key
GYOGHROCTSEKDY-JJDZUBOLSA-N
InChI
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
Names and Synonyms
- Tuberostemonine Common Name
- Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)- Synonym
- Tuberostemonine Synonym
- Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, [2β(2S,4S)]- Synonym
- Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,5S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)- Synonym
- (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-8-Ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one Synonym
- Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, [2S-[2α(2R*,4R*),7aα,8α,8aα,11α,11aα,11bβ,11cα]]- Synonym
- Tuberostemonin Synonym
- NSC 366235 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.51 g/mol | CAS Common Chemistry |
| 375.5090000000002 g/mol | RDKit | |
| 375.509 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC1C)C2N3CCCCC4C3C(C2)C5C(C(=O)OC5C4CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYOGHROCTSEKDY-JJDZUBOLSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | Tuberostemonine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 3.0147000000000013 | RDKit |
| 3.0147 | RDKit | |
| Molar Refractivity | 99.70600000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 375.240958536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 375.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H33NO4.
