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Molecule
Hirsuteine
CAS: 35467-43-7 · C22H26N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35467-43-7
- Molecular Formula
- C22H26N2O3
- Molecular Mass
- 366.46 g/mol
Identifiers
CAS Registry Number
35467-43-7
SMILES
C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=COC)C(=O)OC
InChI Key
TZUGIFAYWNNSAO-AZQGJTAVSA-N
InChI
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1
Names and Synonyms
- Hirsuteine Synonym
- Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(methoxymethylene)-, methyl ester, (αE,2S,3R,12bR)- Synonym
- Corynan-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (3β,16E)- Synonym
- Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(methoxymethylene)-, methyl ester, [2S-[2α(E),3β,12bα]]- Synonym
- Hirsuteine Synonym
- Δ18-Hirsutine Synonym
- 18,19-Didehydrohirsutine Synonym
- 3-Epicorynantheine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.46 g/mol | CAS Common Chemistry |
| 366.4610000000002 g/mol | RDKit | |
| 366.461 g/mol | RDKit | |
| 367.469 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hirsuteine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=COC)C1CC2C=3NC=4C=CC=CC4C3CCN2CC1C=C | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZUGIFAYWNNSAO-AZQGJTAVSA-N | CAS Common Chemistry |
| Name | Hirsuteine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.56 Ų | RDKit |
| 50.54 Ų | chempirical lib | |
| LogP | 3.592500000000002 | RDKit |
| 3.5925 | RDKit | |
| Molar Refractivity | 105.21870000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 366.1943426919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 366.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H26N2O3.
