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Molecule
2Β-(4-Morpholinyl)-16Β-(1-Pyrrolidinyl)-5Α-Androstane-3Α,17Β-Diol 17-Acetate
CAS: 119302-24-8 · C29H48N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119302-24-8
- Molecular Formula
- C29H48N2O4
- Molecular Mass
- 488.71 g/mol
Identifiers
CAS Registry Number
119302-24-8
SMILES
CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C
InChI Key
YBZSVMDKHBRYNB-RIQJFVKASA-N
InChI
InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
Names and Synonyms
- 2Β-(4-Morpholinyl)-16Β-(1-Pyrrolidinyl)-5Α-Androstane-3Α,17Β-Diol 17-Acetate Systematic Name
- Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 17-acetate, (2β,3α,5α,16β,17β)- Synonym
- Org 20860 Synonym
- (2β,3α,5α,16β,17β)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane Synonym
- 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate Synonym
- (2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(pyrrolidin-1-yl)androstane-3,17-diol 17-acetate Synonym
- (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.71 g/mol | CAS Common Chemistry |
| 488.71300000000036 g/mol | RDKit | |
| 488.713 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(N2CCCC2)CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC13C)C | CAS Common Chemistry |
| InChI | InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YBZSVMDKHBRYNB-RIQJFVKASA-N | CAS Common Chemistry |
| Name | 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.239999999999995 Ų | RDKit |
| 62.24 Ų | RDKit | |
| 61.78 Ų | chempirical lib | |
| LogP | 3.7067000000000023 | RDKit |
| 3.7067 | RDKit | |
| Molar Refractivity | 134.8288 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9655 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 488.361408016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 488.71 g/mol. Edit any field — others recompute live.
