Basic information
- CAS
63620-51-9- Standard SMILES
CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21- InChIKey
SMEGTTUCKYOLLP-INIZCTEOSA-N- Molecular formula
- C23H27NO6S
- Average molar mass
- 445.5 g/mol
- Monoisotopic mass
- 445.15590875
Names & identifiers
- Preferred name
- Carbamic acid, (5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-trimethoxybenzo(a)heptalen-7-yl)-, ethyl ester, (S)-
- IUPAC
- ethyl N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
Names & synonyms
63620-51-9NSC 249278N-(Ethoxycarbonyl)deacetylthiocolchicineBRN 3181473Carbamic acid, (5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-trimethoxybenzo(a)heptalen-7-yl)-, ethyl ester, (S)-DTXSID30213000RefChem:332142DTXCID901354914-14-00-00959 (Beilstein Handbook Reference)NSC249278CHEMBL19671SCHEMBL31238236
Show more names
NSC813205NSC-249278NSC-813205NCI60_001991(S)-[5,7,9-TETRAHYDRO-1,2,3-TRIMETHOXY-10-(METHYLTHIO)-9-OXOBENZO[A]HEPTALEN-7-YL]CARBAMIC ACID, ETHYL ESTERCarbamic acid,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, ethyl ester, (S)-Ethyl [(7S)-1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]carbamate
Database identifiers
- CAS
63620-51-9- PubChem CID
- 44567
- DTXSID
DTXSID30213000- ChEMBL
CHEMBL19671
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 776
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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