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2Β-(4-Morpholinyl)-16Β-(1-Pyrrolidinyl)-5Α-Androstane-3Α,17Β-Diol
CAS: 119302-20-4 | C27H46N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119302-20-4
Molecular Formula:
C27H46N2O3
Molecular Mass:
446.68 g/mol
Names and Synonyms:
2Β-(4-Morpholinyl)-16Β-(1-Pyrrolidinyl)-5Α-Androstane-3Α,17Β-Diol
Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2β,3α,5α,16β,17β)-
(2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol
2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol
(2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstan-3,17-diol
2-(4-Morpholinyl)-16-(pyrrolidin-1-yl)androstane-3,17-diol
Identifiers:
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:
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
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 | 446.68 g/mol | CAS Common Chemistry |
| 446.67600000000033 g/mol | RDKit | |
| 446.350843332 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 |
| LogP | 3.1359000000000012 | RDKit |
| Molar Refractivity | 125.28160000000008 | RDKit |
