Basic information
- CAS
641-28-1- Standard SMILES
COC(=O)c1ccc2c(c1)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2- InChIKey
NMKUAEKKJQYLHK-UHFFFAOYSA-N- Molecular formula
- C22H25NO6
- Average molar mass
- 399.4 g/mol
- Monoisotopic mass
- 399.16818752
Overview
Allocolchicine has been reported in Colchicum decaisnei with data available.
Names & identifiers
- Preferred name
- Allocolchicin
- IUPAC
- methyl 8-acetamido-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-5-carboxylate
Names & synonyms
CHEMBL52480MLS002702901AllocolchicinSCHEMBL13840934NMKUAEKKJQYLHK-UHFFFAOYSA-N5H-Dibenzo(a,c)cycloheptene-3-carboxylic acid, 6,7-dihydro-5-(acetylamino)-9,10,11-trimethoxy-, methyl ester, (S)-BDBM50409016NSC-406042NCI60_003850SMR001566718Dibenzo[b,d]cycloheptamine, N-acetyl-1,2,3-trimethoxy-9-carbmethoxy-Methyl 5-(acetylamino)-9,10,11-trimethoxy-6,7-dihydro-5H-dibenzo[a,c]cycloheptene-3-carboxylate #
Database identifiers
- CAS
641-28-1- PubChem CID
- 347381
- ChEMBL
CHEMBL52480- Nikkaji
- J92.840B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 584
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…