Back to Search
Cyclovirobuxine
CAS: 860-79-7 | C26H46N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
860-79-7
Molecular Formula:
C26H46N2O
Molecular Mass:
402.67 g/mol
Names and Synonyms:
Cyclovirobuxine
9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-, (3β,5α,16α,20S)-
9,19-Cyclo-5α,9β-pregnan-16α-ol, 4,4,14-trimethyl-3β,20α-bis(methylamino)-
1H,19H-Cyclopropa[9,10]cyclopenta[a]phenanthrene, 9,19-cyclopregnan-16-ol deriv.
(3β,5α,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol
Cyclovirobuxine
Cyclovirobuxine D
Bebuxine
Cyclovirobuxin D
NSC 91722
Cyclovirobuxinum D
(3α,5α,16α,20S)-4,4,14-Trimethyl-3,20-bis(methylamino)-9,19-cyclopregnan-16-ol
CVB-D
Identifiers:
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:
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
Key Properties
Melting Point
220-221 °C (decomp) @ Solvent: Acetone
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.67 g/mol | CAS Common Chemistry |
| 402.66700000000026 g/mol | RDKit | |
| 402.36101409199995 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 |
| Molar Refractivity | 119.64320000000008 | RDKit |
