Back to Search
Molecule
1-Isotetrandrine
CAS: 477-57-6 · C38H42N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 477-57-6
- Molecular Formula
- C38H42N2O6
- Molecular Mass
- 622.76 g/mol
Identifiers
CAS Registry Number
477-57-6
SMILES
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3
InChI Key
WVTKBKWTSCPRNU-XZWHSSHBSA-N
InChI
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
Names and Synonyms
- 1-Isotetrandrine Synonym
- 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, (4aS,16aR)- Synonym
- 1-Isotetrandrine Synonym
- Isotetrandrine Synonym
- Berbaman, 6,6′,7,12-tetramethoxy-2,2′-dimethyl- Synonym
- (4aS,16aR)-3,4,4a,5,16a,17,18,19-Octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-16H-1,24:6,9-dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline Synonym
- 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,21,22,26-tetramethoxy-4,17-dimethyl-, [4aS-(4aR*,16aS*)]- Synonym
- (+)-Isotetrandrine Synonym
- (R,S)-Tetrandrine Synonym
- Isosinomenin A Synonym
- Isosinomenine A Synonym
- O,O′-Dimethylobamegine Synonym
- O,O′-Dimethylstepholine Synonym
- O-Methylberbamine Synonym
- O,O-Dimethylstepholine Synonym
- O,O-Dimethylobamegine Synonym
- NSC 97338 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.76 g/mol | CAS Common Chemistry |
| 622.7620000000001 g/mol | RDKit | |
| 622.762 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2)CC3C4=CC(OC=5C(OC)=C(OC)C=C6C5C(N(C)CC6)CC7=CC=C(OC)C1=C7)=C(OC)C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WVTKBKWTSCPRNU-XZWHSSHBSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | 1-Isotetrandrine | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 61.86000000000001 Ų | RDKit |
| 61.86 Ų | RDKit | |
| 61.4 Ų | chempirical lib | |
| LogP | 7.162400000000009 | RDKit |
| 7.1624 | RDKit | |
| 6.61 | chempirical lib | |
| Molar Refractivity | 177.68199999999945 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 622.3042870639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 622.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C38H42N2O6.
