6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-yl acetate
Basic information
- CAS
73885-53-7- Standard SMILES
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(OC(C)=O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4- InChIKey
QQHBFLLFMBTZBU-UHFFFAOYSA-N- Molecular formula
- C39H42N2O7
- Average molar mass
- 650.8 g/mol
- Monoisotopic mass
- 650.29920168
Names & identifiers
- Preferred name
- 6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-yl acetate
- IUPAC
- (20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) acetate
- English name
- Berbamine E6
- Molecular formula
- C39H42N2O7
- Molecular weight
- 650.76
Names & synonyms
6,6',7-trimethoxy-2,2'-dimethylberbaman-12-yl acetateNSC147754SCHEMBL16192541SCHEMBL29459759DTXSID00995023HB0269NSC-147754(20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-yl) acetate6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-yl acetate; Calmodulin inhibitorE6 BERBAMINEBerbamine E6Berbamine acetate
Show more names
16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, 12-acetate, (4aS,16aR)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 78.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,070
Physicochemical properties
- solubility
- Soluble in DMSO (25mg/ml) or ethanol (25mg/ml)
- form
- Yellow solid.
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesActs as a cell permeable calmodulin antagonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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