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Molecule
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-, Hydrochloride (1:2), (4As,16Ar)-
CAS: 6078-17-7 · C37H42Cl2N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6078-17-7
- Molecular Formula
- C37H42Cl2N2O6
- Molecular Mass
- 681.66 g/mol
Identifiers
CAS Registry Number
6078-17-7
SMILES
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4.Cl.Cl
InChI Key
USRXDYNDPPUBSG-KKXMJGKMSA-N
InChI
InChI=1S/C37H40N2O6.2ClH/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;2*1H/t28-,29+;;/m0../s1
Names and Synonyms
- 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-, Hydrochloride (1:2), (4As,16Ar)- Systematic Name
- 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-, hydrochloride (1:2), (4aS,16aR)- Synonym
- Berbamine, dihydrochloride Synonym
- Berbaman-12-ol, 6,6′,7-trimethoxy-2,2′-dimethyl-, dihydrochloride Synonym
- 16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2′,3′:17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, berbaman-12-ol deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 681.66 g/mol | CAS Common Chemistry |
| 681.6569999999999 g/mol | RDKit | |
| 681.657 g/mol | RDKit | |
| 681.651 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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/C37H40N2O6.2ClH/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;2*1H/t28-,29+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USRXDYNDPPUBSG-KKXMJGKMSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | 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-, hydrochloride (1:2), (4aS,16aR)- | CAS Common Chemistry |
| Heavy Atom Count | 47 | 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 | 7.703000000000008 | RDKit |
| 7.703 | RDKit | |
| 7.85 | chempirical lib | |
| Molar Refractivity | 187.29079999999954 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3514 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 680.241992424 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 = 681.66 g/mol. Edit any field — others recompute live.
