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Salinosporamide A
CAS: 437742-34-2 | C15H20ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
437742-34-2
Molecular Formula:
C15H20ClNO4
Molecular Mass:
313.78 g/mol
Names and Synonyms:
Salinosporamide A
6-Oxa-2-azabicyclo[3.2.0]heptane-3,7-dione, 4-(2-chloroethyl)-1-[(S)-(1S)-2-cyclohexen-1-ylhydroxymethyl]-5-methyl-, (1R,4R,5S)-
(1R,4R,5S)-4-(2-Chloroethyl)-1-[(S)-(1S)-2-cyclohexen-1-ylhydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
Salinosporamide A
(-)-Salinosporamide A
NPI 0052
ML 858
Marizomib
Identifiers:
SMILES:
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)N=C(O)[C@@H]2CCCl
InChI:
InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
Key Properties
Melting Point
168-170 °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 | 313.78 g/mol | CAS Common Chemistry |
| 313.78100000000006 g/mol | RDKit | |
| 313.10808579999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Salinosporamide_A | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C)C(C(=O)NC12C(O)C3C=CCCC3)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGWSFRIPKNWYAO-SHTIJGAHSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | (-)-Salinosporamide A | CAS Common Chemistry |
| Salinosporamide A | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.9730999999999999 | RDKit |
| Molar Refractivity | 78.60660000000004 | RDKit |
