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Neotuberostemonine
CAS: 143120-46-1 | C22H33NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143120-46-1
Molecular Formula:
C22H33NO4
Molecular Mass:
375.51 g/mol
Names and Synonyms:
Neotuberostemonine
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,8aR,11S,11aR,11bS,11cR)-
Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, [2β(2S,4S),10α,11α,12β]-
(2S,7aR,8R,8aR,11S,11aR,11bS,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
Stemonine LG
Tuberostemonine LG
(+)-Neotuberostemonine
Neotuberostemonine
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,8aβ,11α,11aβ,11bα,11cα]]-
Identifiers:
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:
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
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 | 375.51 g/mol | CAS Common Chemistry |
| 375.5090000000002 g/mol | RDKit | |
| 375.240958536 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-UEIGSNQUSA-N | CAS Common Chemistry |
| Name | Neotuberostemonine | 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 |
| LogP | 3.0147000000000013 | RDKit |
| Molar Refractivity | 99.70600000000007 | RDKit |
