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Molecule
Neoline
CAS: 466-26-2 · C24H39NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 466-26-2
- Molecular Formula
- C24H39NO6
- Molecular Mass
- 437.58 g/mol
Identifiers
CAS Registry Number
466-26-2
SMILES
CCN1C[C@]2(COC)CC[C@H](O)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2O
InChI Key
XRARAKHBJHWUHW-RFESQMQVSA-N
InChI
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18?,19+,20-,21?,22+,23-,24?/m1/s1
Names and Synonyms
- Neoline Common Name
- Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, (1α,6α,14α,16β)- Synonym
- Neoline Synonym
- Bullatine B Synonym
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-1,8,14-triol deriv. Synonym
- (1α,6α,14α,16β)-20-Ethyl-6,16-dimethoxy-4-(methoxymethyl)aconitane-1,8,14-triol Synonym
- Dideacetyldelphisine Synonym
- Xuan-Wu 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.58 g/mol | CAS Common Chemistry |
| 437.57700000000017 g/mol | RDKit | |
| 437.577 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(COC)CN(CC)C3C4C(OC)C2C13C5CC6C(O)C5C4(O)CC6OC | CAS Common Chemistry |
| InChI | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18?,19+,20-,21?,22+,23-,24?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XRARAKHBJHWUHW-RFESQMQVSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | Neoline | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.62000000000002 Ų | RDKit |
| 91.62 Ų | RDKit | |
| 91.39 Ų | chempirical lib | |
| LogP | 0.5020000000000022 | RDKit |
| 0.502 | RDKit | |
| Molar Refractivity | 112.25240000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 437.27773796799994 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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20
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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 = 437.58 g/mol. Edit any field — others recompute live.
