Back to Search
Molecule
Fangchinoline
CAS: 436-77-1 · C37H40N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 436-77-1
- Molecular Formula
- C37H40N2O6
- Molecular Mass
- 608.74 g/mol
Identifiers
CAS Registry Number
436-77-1
SMILES
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
InChI Key
IIQSJHUEZBTSAT-VMPREFPWSA-N
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Names and Synonyms
- Fangchinoline Synonym
- 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, (4aS,16aS)- Synonym
- Fangchinoline Synonym
- Berbaman-7-ol, 6,6′,12-trimethoxy-2,2′-dimethyl-, (1β)- Synonym
- (4aS,16aS)-3,4,4a,5,16a,17,18,19-Octahydro-12,21,26-trimethoxy-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]isoquinolin-22-ol Synonym
- (+)-Limacine Synonym
- (+)-Fangchinoline Synonym
- 7-O-Demethyltetrandrine Synonym
- 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinolin-22-ol, 3,4,4a,5,16a,17,18,19-octahydro-12,21,26-trimethoxy-4,17-dimethyl-, [4aS-(4aR*,16aR*)]- Synonym
- NSC 77036 Synonym
- Hanfangchin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.74 g/mol | CAS Common Chemistry |
| 608.735 g/mol | RDKit | |
| Canonical SMILES | OC1=C(OC)C=C2C3=C1OC=4C=C5C(=CC4OC)CCN(C)C5CC6=CC=C(OC7=CC(=CC=C7OC)CC3N(C)CC2)C=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IIQSJHUEZBTSAT-VMPREFPWSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C | CAS Common Chemistry |
| Name | Fangchinoline | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 72.86 Ų | RDKit |
| 72.4 Ų | chempirical lib | |
| LogP | 6.859400000000008 | RDKit |
| 6.8594 | RDKit | |
| 6.22 | chempirical lib | |
| Molar Refractivity | 172.79479999999953 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3514 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 608.2886369999999 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 = 608.74 g/mol. Edit any field — others recompute live.
