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Molecule
(+)-Cepharanthine
CAS: 481-49-2 · C37H38N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 481-49-2
- Molecular Formula
- C37H38N2O6
- Molecular Mass
- 606.72 g/mol
Identifiers
CAS Registry Number
481-49-2
SMILES
COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C
InChI Key
YVPXVXANRNDGTA-WDYNHAJCSA-N
InChI
InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
Names and Synonyms
- (+)-Cepharanthine Synonym
- 1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, 2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-, (14aS,26aR)- Synonym
- Cepharanthine Synonym
- Oxyacanthan, 6′,12′-dimethoxy-2,2′-dimethyl-6,7-[methylenebis(oxy)]- Synonym
- (14aS,26aR)-2,3,13,14,14a,15,26,26a-Octahydro-22,30-dimethoxy-1,14-dimethyl-1H-4,6:16,19-dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline Synonym
- O-Methylcepharanoline Synonym
- Cepharanthin Synonym
- 1H-4,6:16,19-Dietheno-21,25-metheno-12H-[1,3]dioxolo[4,5-g]pyrido[2′,3′:17,18][1,10]dioxacycloeicosino[2,3,4-ij]isoquinoline, 2,3,13,14,14a,15,26,26a-octahydro-22,30-dimethoxy-1,14-dimethyl-, [14aS-(14aR*,26aS*)]- Synonym
- Cepharantin Synonym
- (+)-Cepharanthine Synonym
- NSC 623442 Synonym
- SML 1269 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 606.72 g/mol | CAS Common Chemistry |
| 606.7190000000002 g/mol | RDKit | |
| 606.719 g/mol | RDKit | |
| Canonical SMILES | O1C2=CC=C(C=C2)CC3C4=C(OC=5C=C6C(=CC5OC)CCN(C)C6CC7=CC=C(OC)C1=C7)C=8OCOC8C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YVPXVXANRNDGTA-WDYNHAJCSA-N | CAS Common Chemistry |
| Melting Point | 140-145 °C | CAS Common Chemistry |
| Name | (+)-Cepharanthine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 61.86000000000001 Ų | RDKit |
| 61.86 Ų | RDKit | |
| 61.4 Ų | chempirical lib | |
| LogP | 6.873900000000009 | RDKit |
| 6.8739 | RDKit | |
| Molar Refractivity | 170.7009999999995 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3514 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 606.2729869359999 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 = 606.72 g/mol. Edit any field — others recompute live.
