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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
Names and Synonyms:
Colchicine
Acetamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-
Colchicine
Acetamide, N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-
Benzo[a]heptalene, acetamide deriv.
N-[(7S)-5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]acetamide
NSC 757
(S)-N-(5,6,7,9-Tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl)acetamide
Colchineos
Colchisol
Colcin
Colsaloid
Condylon
(-)-Colchicine
Colcrys
(S)-N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide
Mitigare
Identifiers:
SMILES:
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N=C(C)O)CC2
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
Key Properties
Melting Point
142-150 °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 | 399.44 g/mol | CAS Common Chemistry |
| 399.4430000000002 g/mol | RDKit | |
| 399.16818752 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 111.15580000000007 | RDKit |
