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Molecule
2Β-(4-Morpholinyl)-16Β-(1-Pyrrolidinyl)-5Α-Androstane-3Α,17Β-Diol
CAS: 119302-20-4 · C27H46N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119302-20-4
- Molecular Formula
- C27H46N2O3
- Molecular Mass
- 446.68 g/mol
Identifiers
CAS Registry Number
119302-20-4
SMILES
C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCC3)C[C@@H]12
InChI Key
YKHDYPFPUAWBIW-QJRNWJQSSA-N
InChI
InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
Names and Synonyms
- 2Β-(4-Morpholinyl)-16Β-(1-Pyrrolidinyl)-5Α-Androstane-3Α,17Β-Diol Synonym
- Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2β,3α,5α,16β,17β)- Synonym
- (2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol Synonym
- 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol Synonym
- (2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstan-3,17-diol Synonym
- 2-(4-Morpholinyl)-16-(pyrrolidin-1-yl)androstane-3,17-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.68 g/mol | CAS Common Chemistry |
| 446.67600000000033 g/mol | RDKit | |
| 446.676 g/mol | RDKit | |
| Canonical SMILES | OC1CC2CCC3C(CCC4(C)C(O)C(N5CCCC5)CC34)C2(C)CC1N6CCOCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKHDYPFPUAWBIW-QJRNWJQSSA-N | CAS Common Chemistry |
| Name | 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.17000000000001 Ų | RDKit |
| 56.17 Ų | RDKit | |
| 55.71 Ų | chempirical lib | |
| LogP | 3.1359000000000012 | RDKit |
| 3.1359 | RDKit | |
| Molar Refractivity | 125.28160000000008 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 446.350843332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 446.68 g/mol. Edit any field — others recompute live.
