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Karakoline
CAS: 39089-30-0 | C22H35NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39089-30-0
Molecular Formula:
C22H35NO4
Molecular Mass:
377.53 g/mol
Names and Synonyms:
Karakoline
Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1α,14α,16β)-
Carmicheline
11aH-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-1,8,14-triol deriv.
(1α,14α,16β)-20-Ethyl-16-methoxy-4-methylaconitane-1,8,14-triol
Karacoline
Karakoline
Carmichaeline
Identifiers:
SMILES:
CCN1C[C@]2(C)CC[C@H](O)[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:
InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22+/m1/s1
Key Properties
Melting Point
185-186 °C @ Solvent: Acetone
CAS Common Chemistry
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 | 377.53 g/mol | CAS Common Chemistry |
| 377.52500000000015 g/mol | RDKit | |
| 377.2566086 g/mol | RDKit | |
| 377.525 g/mol | RDKit | |
| Canonical SMILES | OC1CCC2(C)CN(CC)C3C4CC2C13C5CC6C(O)C5C4(O)CC6OC | CAS Common Chemistry |
| InChI | InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19-,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HKQZUYOVMYOFIT-ZPHHXVHGSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Karakoline | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.16000000000001 Ų | RDKit |
| 73.16 Ų | RDKit | |
| 72.93 Ų | chempirical lib | |
| LogP | 1.2506 | RDKit |
| 5.84 | chempirical lib | |
| Molar Refractivity | 99.87040000000006 | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
Related Molecules
Other compounds with formula C22H35NO4
