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Molecule
Talatisamine
CAS: 20501-56-8 · C24H39NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20501-56-8
- Molecular Formula
- C24H39NO5
- Molecular Mass
- 421.58 g/mol
Identifiers
CAS Registry Number
20501-56-8
SMILES
CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14
InChI Key
BDCURAWBZJMFIK-IBNAPJPSSA-N
InChI
InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+/m1/s1
Names and Synonyms
- Talatisamine Synonym
- Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, (1α,14α,16β)- Synonym
- Talatisamine Synonym
- 11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-8,14-diol deriv. Synonym
- (1α,14α,16β)-20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol Synonym
- Talatizamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.58 g/mol | CAS Common Chemistry |
| 421.57800000000015 g/mol | RDKit | |
| 421.578 g/mol | RDKit | |
| Canonical SMILES | OC1C2CC3C1C(O)(CC2OC)C4CC5C6(COC)CN(CC)C4C35C(OC)CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BDCURAWBZJMFIK-IBNAPJPSSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | Talatisamine | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.39000000000001 Ų | RDKit |
| 71.39 Ų | RDKit | |
| 71.16 Ų | chempirical lib | |
| LogP | 1.5311999999999997 | RDKit |
| 1.5312 | RDKit | |
| Molar Refractivity | 110.86260000000007 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 421.28282334799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 421.58 g/mol. Edit any field — others recompute live.
