N-((7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)acetamide
Basic information
- CAS
87424-26-8- Standard SMILES
COc1cc2c(c(OC)c1O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2- InChIKey
OMQLBXIHBJAOIO-HNNXBMFYSA-N- Molecular formula
- C21H23NO5S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.12969401
Overview
RN & structure given in first source; RN not in Chemline 10/85
Names & identifiers
- Preferred name
- N-((7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)acetamide
- IUPAC
- N-[(7S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
- English name
- 2-demethylthiocolchicine
- Molecular formula
- C21H23NO5S
- Molecular weight
- 401.48
Names & synonyms
2-Demethylthiocolchicine87424-26-8DTXSID40236341RefChem:926555DTXCID40158832N-((7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)acetamideCHEMBL277239N-[(7S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideO(sup 2)-Demethyl-10-thiocolchicineNSC 369937COLCHICINE, O(sup 2)-DEMETHYL-10-THIO-BRN 3176298
Show more names
N-[(7S)-5,6,7,9-Tetrahydro-2-hydroxy-1,3-diMethoxy-10-(Methylthio)-9-oxobenzo[a]heptalen-7-yl]acetaMide
4-14-00-00957 (Beilstein Handbook Reference)BDBM50064482(S)-N-(2-Hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamideAcetamide, N-[(7S)-5,6,7,9-tetrahydro-2-hydroxy-1,3-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-N-((S)-2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamideN-(2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamideN-[(7S)-2-Hydroxy-1,3-dimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 728
Physicochemical properties
- Melting point
- 218 · 218-220°C
- Boiling point
- 766.8 · 766.8±60.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- solubility
- soluble in Chloroform
- form
- Solid
- pka
- 9.9 · 9.90±0.40(Predicted)
- color
- Yellow Crystalline
Chemistry & industry
Applications
UsesHas shown anti-tumor activity.
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Compound notes
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