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Molecule
Berbamine
CAS: 478-61-5 · C37H40N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 478-61-5
- Molecular Formula
- C37H40N2O6
- Molecular Mass
- 608.74 g/mol
Identifiers
CAS Registry Number
478-61-5
SMILES
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChI Key
DFOCUWZXJBAUSQ-URLMMPGGSA-N
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1
Names and Synonyms
- Berbamine Synonym
- 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-, (4aS,16aR)- Synonym
- Berbamine Synonym
- Berbaman-12-ol, 6,6′,7-trimethoxy-2,2′-dimethyl- Synonym
- (4aS,16aR)-3,4,4a,5,16a,17,18,19-Octahydro-21,22,26-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-12-ol Synonym
- Berbenine Synonym
- 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-, [4aS-(4aR*,16aS*)]- Synonym
- d-Berbamine Synonym
- (+)-Berbamine Synonym
- NSC 121842 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.74 g/mol | CAS Common Chemistry |
| 608.7349999999999 g/mol | RDKit | |
| 608.735 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Berbamine | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=CC(OC=6C(OC)=C(OC)C=C7C6C(N(C)CC7)C2)=C(OC)C=C5CCN4C | CAS Common Chemistry |
| InChI | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)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=DFOCUWZXJBAUSQ-URLMMPGGSA-N | CAS Common Chemistry |
| Melting Point | 170 °C | CAS Common Chemistry |
| Name | (+)-Berbamine | 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 | 6.859400000000009 | RDKit |
| 6.8594 | RDKit | |
| 6.22 | chempirical lib | |
| Molar Refractivity | 172.7947999999995 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...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 608.74 g/mol. Edit any field — others recompute live.
