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Molecule
Mitraphylline
CAS: 509-80-8 · C21H24N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 509-80-8
- Molecular Formula
- C21H24N2O4
- Molecular Mass
- 368.43 g/mol
Identifiers
CAS Registry Number
509-80-8
SMILES
COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(O)=Nc5ccccc54)[C@@H]3C[C@H]12
InChI Key
JMIAZDVHNCCPDM-DAFCLMLCSA-N
InChI
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
Names and Synonyms
- Mitraphylline Synonym
- Spiro[3H-indole-3,6′(4′aH)-[1H]pyrano[3,4-f]indolizine]-4′-carboxylic acid, 1,2,5′,5′a,7′,8′,10′,10′a-octahydro-1′-methyl-2-oxo-, methyl ester, (1′S,3R,4′aS,5′aS,10′aR)- Synonym
- Mitraphylline Synonym
- Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19α)- Synonym
- Rubradinine Synonym
- Rubradinin Synonym
- Mitraphyllin Synonym
- Ajmalicine oxindole B Synonym
- Spiro[3H-indole-3,6′(4′aH)-[1H]pyrano[3,4-f]indolizine]-4′-carboxylic acid, 1,2,5′,5′a,7′,8′,10′,10′a-octahydro-1′-methyl-2-oxo-, methyl ester, [1′S-(1′α,4′aα,5′aα,6′β,10′aβ)]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.43 g/mol | CAS Common Chemistry |
| 368.43300000000005 g/mol | RDKit | |
| 368.433 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mitraphylline | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(C)C2CN3CCC4(C(=O)NC=5C=CC=CC54)C3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JMIAZDVHNCCPDM-DAFCLMLCSA-N | CAS Common Chemistry |
| Melting Point | 258-267 °C | CAS Common Chemistry |
| Name | Mitraphylline | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.36 Ų | RDKit |
| 71.13 Ų | chempirical lib | |
| LogP | 2.7120000000000006 | RDKit |
| 2.712 | RDKit | |
| Molar Refractivity | 100.06480000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5238 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 368.173607248 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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| 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 = 368.43 g/mol. Edit any field — others recompute live.
