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Molecule
Colchicine
CAS: 64-86-8 · C22H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64-86-8
- Molecular Formula
- C22H25NO6
- Molecular Mass
- 399.44 g/mol
Identifiers
CAS Registry Number
64-86-8
SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N=C(C)O)CC2
InChI Key
IAKHMKGGTNLKSZ-INIZCTEOSA-N
InChI
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
Names and Synonyms
- Colchicine Common Name
- Acetamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]- Synonym
- Colchicine Synonym
- Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)- Synonym
- Benzo[a]heptalene, acetamide deriv. Synonym
- N-[(7S)-5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide Synonym
- NSC 757 Synonym
- (S)-N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide Synonym
- Colchineos Synonym
- Colchisol Synonym
- Colcin Synonym
- Colsaloid Synonym
- Condylon Synonym
- (-)-Colchicine Synonym
- Colcrys Synonym
- (S)-N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide Synonym
- Mitigare Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.44 g/mol | CAS Common Chemistry |
| 399.4430000000002 g/mol | RDKit | |
| 399.443 g/mol | RDKit | |
| 400.451 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C2C(=CC=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CCC2NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAKHMKGGTNLKSZ-INIZCTEOSA-N | CAS Common Chemistry |
| Melting Point | 142-150 °C | CAS Common Chemistry |
| Name | Colchicine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.58 Ų | RDKit |
| LogP | 3.7119000000000018 | RDKit |
| 3.7119 | RDKit | |
| 3.43 | chempirical lib | |
| Molar Refractivity | 111.15580000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 399.16818752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 399.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H25NO6.
