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Molecule
Songorine
CAS: 509-24-0 · C22H31NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 509-24-0
- Molecular Formula
- C22H31NO3
- Molecular Mass
- 357.49 g/mol
Identifiers
CAS Registry Number
509-24-0
SMILES
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@]4(C)CC[C@@H]2O
InChI Key
CBOSLVQFGANWTL-OFDXIEKGSA-N
InChI
InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1
Names and Synonyms
- Songorine Synonym
- 12,3,6a-Ethanylylidene-9,11a-methanoazuleno[2,1-b]azocin-8(9H)-one, 1-ethyldodecahydro-6,11-dihydroxy-3-methyl-10-methylene-, (3R,6S,6aR,6bR,9R,11R,11aR,12R,12aR,14R)- Synonym
- Songorine Synonym
- 7,20-Cycloveatchan-12-one, 21-ethyl-1,15-dihydroxy-4-methyl-16-methylene-, (1α,15β)- Synonym
- (3R,6S,6aR,6bR,9R,11R,11aR,12R,12aR,14R)-1-Ethyldodecahydro-6,11-dihydroxy-3-methyl-10-methylene-12,3,6a-ethanylylidene-9,11a-methanoazuleno[2,1-b]azocin-8(9H)-one Synonym
- Songorin Synonym
- Napellonine Synonym
- Napellonin Synonym
- Zongorine Synonym
- Bullatine G Synonym
- Xuan-Wu 2 Synonym
- 12,3,6a-Ethanylylidene-9,11a-methanoazuleno[2,1-b]azocin-8(9H)-one, 1-ethyldodecahydro-6,11-dihydroxy-3-methyl-10-methylene-, [3R-(3α,6β,6aα,6bα,9β,11α,11aβ,12α,12aβ,14R*)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.49 g/mol | CAS Common Chemistry |
| 357.49400000000014 g/mol | RDKit | |
| 357.494 g/mol | RDKit | |
| Canonical SMILES | O=C1CC2C3(CC1C(=C)C3O)C4CC5C6(C)CN(CC)C4C25C(O)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBOSLVQFGANWTL-OFDXIEKGSA-N | CAS Common Chemistry |
| Melting Point | 201-203 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Songorine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.769999999999996 Ų | RDKit |
| 60.77 Ų | RDKit | |
| 60.54 Ų | chempirical lib | |
| LogP | 2.0000000000000004 | RDKit |
| 2.0 | RDKit | |
| Molar Refractivity | 97.21360000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8636 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 357.230393852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 357.49 g/mol. Edit any field — others recompute live.
