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Molecule
Cycleanine
CAS: 518-94-5 · C38H42N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 518-94-5
- Molecular Formula
- C38H42N2O6
- Molecular Mass
- 622.76 g/mol
Identifiers
CAS Registry Number
518-94-5
SMILES
COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChI Key
ANOXEUSGZWSCQL-LOYHVIPDSA-N
InChI
InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1
Names and Synonyms
- Cycleanine Common Name
- 8,11:20,23-Dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j′]diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,6,17,18-tetramethoxy-1,13-dimethyl-, (12aR,24aR)- Synonym
- Cycleanine Synonym
- (12aR,24aR)-2,3,12a,13,14,15,24,24a-Octahydro-5,6,17,18-tetramethoxy-1,13-dimethyl-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j′]diisoquinoline Synonym
- 8,11:20,23-Dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j′]diisoquinoline, 2,3,12a,13,14,15,24,24a-octahydro-5,6,17,18-tetramethoxy-1,13-dimethyl-, [12aR-(12aR*,24aR*)]- Synonym
- Dimethylisochondodendrine Synonym
- O,O-Dimethylisochondodendrin Synonym
- O,O-Dimethylisochondrodendrine Synonym
- [12aR-(12aR*,24aR*)]-2,3,12a,13,14,15,24,24a-Octahydro-5,6,17,18-tetramethoxy-1,13-dimethyl-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j′]diisoquinoline Synonym
- O,O′-Dimethylisochondrodendrine Synonym
- Alkaloid B, from Cissampelospareira Synonym
- O-Methylnorcycleanine Synonym
- (-)-Cycleanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.76 g/mol | CAS Common Chemistry |
| 622.762 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cycleanine | CAS Common Chemistry |
| Canonical SMILES | O1C2=CC=C(C=C2)CC3C4=C(OC5=CC=C(C=C5)CC6C7=C1C(OC)=C(OC)C=C7CCN6C)C(OC)=C(OC)C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ANOXEUSGZWSCQL-LOYHVIPDSA-N | CAS Common Chemistry |
| Melting Point | 272-273 °C | CAS Common Chemistry |
| Name | (12aR,24aR)-2,3,12a,13,14,15,24,24a-Octahydro-5,6,17,18-tetramethoxy-1,13-dimethyl-8,11:20,23-dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j′]diisoquinoline | CAS Common Chemistry |
| Cycleanine | 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 | 61.860000000000014 Ų | RDKit |
| 61.86 Ų | RDKit | |
| 61.4 Ų | chempirical lib | |
| LogP | 7.16240000000001 | RDKit |
| 7.1624 | RDKit | |
| 6.61 | chempirical lib | |
| Molar Refractivity | 177.68199999999945 cm³/mol | RDKit |
| Ring Count | 10 | 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...
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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 = 622.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C38H42N2O6.
