Basic information
- CAS
152697-36-4- Standard SMILES
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(O)cc3c1[C@@H](C2)N(C)CC3- InChIKey
JIGFMOPXEDLMPQ-URLMMPGGSA-N- Molecular formula
- C37H40N2O6
- Average molar mass
- 608.7 g/mol
- Monoisotopic mass
- 608.288637
Overview
6',7,12-Trimethoxy-2,2'-dimethylberbaman-6-ol has been reported in Cyclea barbata and Cyclea peltata with data available.
Names & identifiers
- Preferred name
- Cycleabarbatine
- IUPAC
- (1S,14R)-9,21,25-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-20-ol
- English name
- cycleabarbatine
- Molecular formula
- C37H40N2O6
- Molecular weight
- 608.72
Names & synonyms
Cycleabarbatine152697-36-4Berbaman-6-ol, 6',7,12-trimethoxy-2,2'-dimethyl-(1S,14R)-9,21,25-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-20-ol(1S,14R)-9,21,25-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-20-olRefChem:129183DTXSID009345736',7,12-trimethoxy-2,2'-dimethylberbaman-6-ol6',7,12-Trimethoxy-2,2'-dimethyl-1'beta-berbaman-6-olBerbaman-6-ol, 6',7,12-trimethoxy-2,2'-dimethyl- (9CI)
Database identifiers
- CAS
152697-36-4- PubChem CID
- 192607
- DTXSID
DTXSID00934573- Nikkaji
- J2.407.545A
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 963
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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