Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-
Basic information
- CAS
602-83-5- Standard SMILES
COc1cc2c3cc1Oc1cc(OC)c(OC)c4c1[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]2N(C)CC3)N(C)CC4- InChIKey
LHHQCRRWQAFSJM-VMPREFPWSA-N- Molecular formula
- C37H40N2O6
- Average molar mass
- 608.7 g/mol
- Monoisotopic mass
- 608.288637
Overview
Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy- has been reported in Thalictrum minus with data available.
Names & identifiers
- Preferred name
- Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-
- IUPAC
- (3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol
- English name
- 6,7,7'-Trimethoxy-2,2'-dimethylthalicberan-12-ol
- Molecular formula
- C37H40N2O6
- Molecular weight
- 608.72
Names & synonyms
ThalicberinThalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-2,2'-Dimethyl-6,7,7'-trimethoxythalicberan-12-ol602-83-5DTXSID00208948(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo(27.2.2.17,11.113,17.123,27.03,8.021,35)hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-olRefChem:189058DTXCID50131439Thalicberine(1~1~S,3~1~S)-1~7~,3~5~,3~6~-Trimethoxy-1~2~,3~2~-dimethyl-1~1~,1~2~,1~3~,1~4~,3~1~,3~2~,3~3~,3~4~-octahydro-2,6-dioxa-1(6,1),3(8,1)-diisoquinolina-5(1,3),7(1,4)-dibenzenacyclooctaphan-5~4~-ol6,7,7'-Trimethoxy-2,2'-dimethylthalicberan-12-ol
Show more names
2H,16H-6,9-Etheno-1,24:11,15-dimethenopyrido[2',3':17,18][1,11]dioxacycloheneicosino[2,3,4-ij]isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,25-trimethoxy-4,17-dimethyl-, (4aS,16aS)-
Database identifiers
- CAS
602-83-5- PubChem CID
- 200148
- DTXSID
DTXSID00208948
Properties
Computed structural properties
- XLogP
- 6.3
- 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
Physicochemical properties
- Melting point
- 161 °C · 161 °C
- Boiling point
- 707 · 707.0±60.0 °C(Predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- pka
- 9.41 · 9.41±0.20(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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