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(2Β,3Α,5Α,16Β,17Β)-2,16-Di-1-Piperidinylandrostane-3,17-Diol
CAS: 13522-16-2 | C29H50N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13522-16-2
Molecular Formula:
C29H50N2O2
Molecular Mass:
458.73 g/mol
Names and Synonyms:
(2Β,3Α,5Α,16Β,17Β)-2,16-Di-1-Piperidinylandrostane-3,17-Diol
Androstane-3,17-diol, 2,16-di-1-piperidinyl-, (2β,3α,5α,16β,17β)-
5α-Androstane-3α,17β-diol, 2β,16β-dipiperidino-
(2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol
2β,16β-Dipiperidino-5α-androstane-3α,17β-diol
2,16-Di(piperidin-1-yl)androstane-3,17-diol
Identifiers:
SMILES:
C[C@]12C[C@H](N3CCCCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCCC3)C[C@@H]12
InChI:
InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
Key Properties
Melting Point
157 °C
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 | 458.73 g/mol | CAS Common Chemistry |
| 458.7310000000004 g/mol | RDKit | |
| 458.38722884 g/mol | RDKit | |
| Canonical SMILES | OC1CC2CCC3C(CCC4(C)C(O)C(N5CCCCC5)CC34)C2(C)CC1N6CCCCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SMEIBKQQBOLIMJ-RIQJFVKASA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.940000000000005 Ų | RDKit |
| LogP | 4.679700000000005 | RDKit |
| Molar Refractivity | 132.93060000000006 | RDKit |
