Pakistanine
Basic information
- CAS
36506-69-1- Standard SMILES
COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3cc4c(cc3O)-c3c(O)c(OC)cc5c3[C@@H](C4)N(C)CC5)cc1)N(C)CC2- InChIKey
PJBCPYBIOOFQBE-URLMMPGGSA-N- Molecular formula
- C37H40N2O6
- Average molar mass
- 608.7 g/mol
- Monoisotopic mass
- 608.288637
Overview
Pakistanine has been reported in Berberis calliobotrys, Berberis orthobotrys, and other organisms with data available.
Names & identifiers
- Preferred name
- Pakistanine
- IUPAC
- (6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
Names & synonyms
Pakistanine36506-69-1DTXSID701900084H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (R-(R*,S*))-(6aR)-9-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol(6aR)-9-(4-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)phenoxy)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1,10-diolRefChem:169599DTXCID40112499(6ar)-9-(4-{[(1s)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline-1,10-diolSCHEMBL30637346
Database identifiers
- CAS
36506-69-1- PubChem CID
- 193239
- DTXSID
DTXSID70190008- Nikkaji
- J2.407.565F
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 979
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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