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Molecule
Cyclovirobuxine
CAS: 860-79-7 · C26H46N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 860-79-7
- Molecular Formula
- C26H46N2O
- Molecular Mass
- 402.67 g/mol
Identifiers
CAS Registry Number
860-79-7
SMILES
CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC)CC[C@@]45C[C@@]35CC[C@]12C
InChI Key
GMNAPBAUIVITMI-ABNIRSKTSA-N
InChI
InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
Names and Synonyms
- Cyclovirobuxine Common Name
- 9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-, (3β,5α,16α,20S)- Synonym
- 9,19-Cyclo-5α,9β-pregnan-16α-ol, 4,4,14-trimethyl-3β,20α-bis(methylamino)- Synonym
- 1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclopregnan-16-ol deriv. Synonym
- (3β,5α,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol Synonym
- Cyclovirobuxine Synonym
- Cyclovirobuxine D Synonym
- Bebuxine Synonym
- Cyclovirobuxin D Synonym
- NSC 91722 Synonym
- Cyclovirobuxinum D Synonym
- (3α,5α,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol Synonym
- CVB-D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.67 g/mol | CAS Common Chemistry |
| 402.66700000000026 g/mol | RDKit | |
| 402.667 g/mol | RDKit | |
| Canonical SMILES | OC1CC2(C)C3CCC4C(C)(C)C(NC)CCC54CC35CCC2(C)C1C(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GMNAPBAUIVITMI-ABNIRSKTSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C (decomp) @ Solvent: Acetone | CAS Common Chemistry |
| Name | Cyclovirobuxine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.29 Ų | RDKit |
| LogP | 4.592200000000004 | RDKit |
| 4.5922 | RDKit | |
| Molar Refractivity | 119.64320000000008 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 402.36101409199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 402.67 g/mol. Edit any field — others recompute live.
