tert-butyl N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
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Basic information
- CAS
186374-95-8- Standard SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)OC(C)(C)C)CC2- InChIKey
RAMUUTDCIDNGQY-KRWDZBQOSA-N- Molecular formula
- C25H31NO7
- Average molar mass
- 457.5 g/mol
Names & identifiers
- Preferred name
- tert-butyl N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
- IUPAC
- tert-butyl N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
- English name
- N-(tert-Butoxycarbonyl)deacetylcolchicine
- Molecular formula
- C25H31NO7
- Molecular weight
- 457.52
Names & synonyms
186374-95-8SCHEMBL17488435tert-butyl N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate(s)-t-butyl(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9tetrahydrobenzo[a]heptalen-7-yl)carbamate(S)-7-tert-Butoxycarbonylamino-6,7-dihydro-1,2,3,10-tetramethoxybenzo[a]heptalene-9(5H)-oneN-(tert-Butoxycarbonyl)deacetylcolchicineCarbamic acid, N-[(7S)-5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-oxobenzo[a]heptalen-7-yl]-, 1,1-dimethylethyl ester
Database identifiers
- CAS
186374-95-8
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 838
Physicochemical properties
- Boiling point
- 693.7 · 693.7±55.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- solubility
- Acetone, Chloroform, DCM
- form
- Solid
- pka
- 11.18 · 11.18±0.40(Predicted)
- color
- Dark Brown
Chemistry & industry
Applications
UsesN-(tert-Butoxycarbonyl)deacetylcolchicine is a derivative of Colchicine (C640000), an antimitotic agent that disrupts microtubles by binding to tubulin and preventing its polymerization.
Related reactions
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Compound notes
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