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Thiocolchicoside
CAS: 602-41-5 | C27H33NO10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
602-41-5
Molecular Formula:
C27H33NO10S
Molecular Mass:
563.63 g/mol
Names and Synonyms:
Thiocolchicoside
Acetamide, N-[(7S)-3-(β-D-glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-
Colchicoside, 10-thio-
Acetamide, N-[3-(β-D-glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, (S)-
Colchicoside, thio-
Benzo[a]heptalene, acetamide deriv.
N-[(7S)-3-(β-D-Glucopyranosyloxy)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]acetamide
R 271
Thiocolchicoside
Coltramyl
Muscoril
2-Demethoxy-2-glucosidoxythiocolchicine
Miorel
Coltrax
NSC 147755
Miotens
Thiocholshikoside
Etoshine MR
Identifiers:
SMILES:
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N=C(C)O)CC2
InChI:
InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1
Key Properties
Melting Point
220 °C (decomp)
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 | 563.63 g/mol | CAS Common Chemistry |
| 563.6250000000002 g/mol | RDKit | |
| 563.182517256 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2C(=CC=C1SC)C3=C(OC)C(OC)=C(OC4OC(CO)C(O)C(O)C4O)C=C3CCC2NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LEQAKWQJCITZNK-AXHKHJLKSA-N | CAS Common Chemistry |
| Melting Point | 220 °C (decomp) | CAS Common Chemistry |
| Name | Thiocolchicoside | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.50000000000003 Ų | RDKit |
| LogP | 1.5952999999999997 | RDKit |
| Molar Refractivity | 144.22799999999987 | RDKit |
