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Molecule
(2Β,3Α,5Α,16Β,17Β)-2,16-Di-1-Piperidinylandrostane-3,17-Diol
CAS: 13522-16-2 · C29H50N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13522-16-2
- Molecular Formula
- C29H50N2O2
- Molecular Mass
- 458.73 g/mol
Identifiers
CAS Registry Number
13522-16-2
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 Key
SMEIBKQQBOLIMJ-RIQJFVKASA-N
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
Names and Synonyms
- (2Β,3Α,5Α,16Β,17Β)-2,16-Di-1-Piperidinylandrostane-3,17-Diol Synonym
- Androstane-3,17-diol, 2,16-di-1-piperidinyl-, (2β,3α,5α,16β,17β)- Synonym
- 5α-Androstane-3α,17β-diol, 2β,16β-dipiperidino- Synonym
- (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol Synonym
- 2β,16β-Dipiperidino-5α-androstane-3α,17β-diol Synonym
- 2,16-Di(piperidin-1-yl)androstane-3,17-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.73 g/mol | CAS Common Chemistry |
| 458.7310000000004 g/mol | RDKit | |
| 458.731 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 |
| 46.94 Ų | RDKit | |
| 46.48 Ų | chempirical lib | |
| LogP | 4.679700000000005 | RDKit |
| 4.6797 | RDKit | |
| Molar Refractivity | 132.93060000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 458.38722884 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 = 458.73 g/mol. Edit any field — others recompute live.
