Basic information
- CAS
5754-59-6- Standard SMILES
COC1=CC2C(C=C1O)CCN(C(=O)c1ccc3c(c1)OCCOCCOc1cc(C(=O)N4CCc5cc(O)c(OC)cc5C4C)ccc1OCCOCCO3)C2C- InChIKey
XOLZUPYPIFWWOF-UHFFFAOYSA-N- Molecular formula
- C44H52N2O12
- Average molar mass
- 800.9 g/mol
- Monoisotopic mass
- 800.3520251
Names & identifiers
- Preferred name
- (6-Hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-[25-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
- IUPAC
- (6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-[25-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
Names & synonyms
5754-59-6(6-Hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-[25-(6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanoneST023644DTXSID00409554AKOS024278603[14-(6-Hydroxy-7-methoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-carbonyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl](6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydroisoquinolin-2(1H)-yl)methanone6-hydroxy-7-methoxy-1-methyl(2-1,2,3,4,4a,8a-hexahydroisoquinolyl) 14-[(6-hydr oxy-7-methoxy-1-methyl(2-1,2,3,4-tetrahydroisoquinolyl))carbonyl](5,6,7,8,9,10 ,11,16,17,18,19,20,21,22-tetradecahydrobenzo[a]benzo[3,4-j][18]annulen-2-yl) k etone
Database identifiers
- CAS
5754-59-6- PubChem CID
- 5201657
- DTXSID
DTXSID00409554
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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