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Rhynchophylline
CAS: 76-66-4 | C22H28N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
76-66-4
Molecular Formula:
C22H28N2O4
Molecular Mass:
384.48 g/mol
Names and Synonyms:
Rhynchophylline
Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, (αE,1′R,6′R,7′S,8′aS)-
Rhyncophylline
Corynoxan-16-carboxylic acid, 16,17-didehydro-17-methoxy-2-oxo-, methyl ester, (7β,16E,20α)-
Mitrinermine
Rhynchophylline
Rhynchophyllin
Mitrinermin
Spiro[3H-indole-3,1′(5′H)-indolizine]-7′-acetic acid, 6′-ethyl-1,2,2′,3′,6′,7′,8′,8′a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, [1′R-[1′α,6′β,7′α(E),8′aβ]]-
NSC 21731
(-)-Rhynchophylline
Identifiers:
SMILES:
CC[C@H]1CN2CC[C@]3(C(O)=Nc4ccccc43)[C@@H]2C[C@@H]1/C(=COC)C(=O)OC
InChI:
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
Key Properties
Melting Point
216 °C
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 | 384.48 g/mol | CAS Common Chemistry |
| 384.4760000000002 g/mol | RDKit | |
| 384.2049073759999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhynchophylline | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=COC)C1CC2N(CCC32C(=O)NC=4C=CC=CC43)CC1CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DAXYUDFNWXHGBE-KAXDATADSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | Rhynchophylline | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.36 Ų | RDKit |
| LogP | 3.349700000000002 | RDKit |
| Molar Refractivity | 106.81780000000006 | RDKit |
