Basic information
- CAS
97043-04-4- Standard SMILES
CCCCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21- InChIKey
BJAJYTAHDSJTTM-UHFFFAOYSA-N- Molecular formula
- C25H31NO6S
- Average molar mass
- 473.6 g/mol
- Monoisotopic mass
- 473.18720888
Names & identifiers
- Preferred name
- Benzo(a)heptalene-7-carbamic acid, 5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-trimethoxy-, butyl ester
- IUPAC
- butyl N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamate
Names & synonyms
N-(Butoxycarbonyl)deacetylthiocolchicineBRN 5659556Benzo(a)heptalene-7-carbamic acid, 5,6,7,9-tetrahydro-10-(methylthio)-9-oxo-1,2,3-trimethoxy-, butyl ester97043-04-4N-Desacetyl-N-(butoxycarbonyl)thiocolchicineThiocolchicine, N-deacetyl-n-butoxycarbonyl-Carbamic acid, [(7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, butyl esterCarbamic acid, [5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-7-yl]-, butyl ester, (S)-Carbamic acid, ((7S)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, butyl esterCarbamic acid, (5,6,7,9-tetrahydro-1,2,3-trimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-7-yl)-, butyl ester, (S)-RefChem:326071BJAJYTAHDSJTTM-UHFFFAOYSA-N
Show more names
NSC372486MLS002702893CHEMBL1731371SCHEMBL31237550DTXSID30914202butyl N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamateSMR001566711Butyl 1,2,3-trimethoxy-10-(methylsulfanyl)-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-ylcarbamate #
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 807
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…