Basic information
- CAS
70866-50-1- Standard SMILES
COC(=O)C1=C(\OC)c2c(ccc(OC)c2OC)C(=O)N2CCc3cc4c(cc3\C2=C\1C(=O)OC)OCO4- InChIKey
NOVNSTYMQRFAFN-RSMOVNCBSA-N- Molecular formula
- C27H25NO10
- Average molar mass
- 523.5 g/mol
- Monoisotopic mass
- 523.14784599
Names & identifiers
- Preferred name
- Berberine deriv jci 2222
- IUPAC
- dimethyl (1E,21Z)-18,19,21-trimethoxy-14-oxo-5,7-dioxa-13-azapentacyclo[11.10.0.02,10.04,8.015,20]tricosa-1(23),2,4(8),9,15(20),16,18,21-octaene-22,23-dicarboxylate
Names & synonyms
NSC32612870866-50-1BERBERINE DERIV JCI 2222DTXSID20419519NSC-326128Dimethyl 1,2,16-trimethoxy-5-oxo-7,8-dihydro-5H,11H-[1,3]dioxolo[6,7]isoquinolino[2,1-b][2]benzazocine-14,15-dicarboxylate
Database identifiers
- CAS
70866-50-1- PubChem CID
- 5384331
- DTXSID
DTXSID20419519
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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