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Molecule
Cacotheline
CAS: 561-20-6 · C21H21N3O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 561-20-6
- Molecular Formula
- C21H21N3O7
- Molecular Mass
- 427.41 g/mol
Identifiers
CAS Registry Number
561-20-6
SMILES
O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35
InChI Key
IVEMPCACOMNRGI-OFDJEBHLSA-N
InChI
InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1
Names and Synonyms
- Cacotheline Synonym
- 17-Norcuran-16-propanoic acid, 19,20-didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-, (βS,16β)- Synonym
- Cacotheline Synonym
- 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo- Synonym
- (βS,16β)-19,20-Didehydro-β,18-epoxy-10,11-dihydro-12-nitro-10,11-dioxo-17-norcuran-16-propanoic acid Synonym
- Kacotheline Synonym
- 7,9-Methano-7H-oxepino[3,4-a]pyrrolo[2,3-d]carbazole-13-acetic acid, 2,3,5,6,7a,8,8a,11,13,13a,13b,14-dodecahydro-1-nitro-2,3-dioxo-, (4bS,7S,7aS,8aR,13S,13aR,13bS)- Synonym
- NSC 5069 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.41 g/mol | CAS Common Chemistry |
| 427.4130000000001 g/mol | RDKit | |
| 427.413 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cacotheline | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2C(NC3C4C(OCC=C5CN6CCC23C6CC54)CC(=O)O)=C(C1=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVEMPCACOMNRGI-OFDJEBHLSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Cacotheline | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.08 Ų | RDKit |
| 134.01 Ų | chempirical lib | |
| LogP | 0.03500000000000125 | RDKit |
| 0.035 | RDKit | |
| Molar Refractivity | 103.12490000000001 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 427.13795001200003 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 |
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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 = 427.41 g/mol. Edit any field — others recompute live.
