Basic information
- CAS
2731-23-9- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2- InChIKey
QWMGUEXZTDFFTR-HNNXBMFYSA-N- Molecular formula
- C21H23NO5S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.12969401
Overview
See also: N-deacetyl-N-formylthiocolchicine (annotation moved to) ... View More ...
Names & identifiers
- Preferred name
- N-[(7S)-5,6,7,9-Tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]formamide
- IUPAC
- N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide
Names & synonyms
N-[(7S)-5,6,7,9-Tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]formamideN-((7S)-5,6,7,9-Tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)formamideRefChem:823130N-(Formyldeacetyl)thiocolchicine2731-23-9COLCHICINE, N-DEACETYL-N-FORMYL-10-THIO-NSC-373031NSC 373031BRN 2786590D4JNN36GUTCHEMBL279958DTXSID601116472
Show more names
4-14-00-00955 (Beilstein Handbook Reference)Formamide, N-[(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-N-[(7S)-1,2,3-Trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]formamide
Database identifiers
- CAS
2731-23-9- PubChem CID
- 17650
- DTXSID
DTXSID601116472- ChEMBL
CHEMBL279958- UNII
- D4JNN36GUT
- Nikkaji
- J1.028.556I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 701
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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