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Cerulenin
CAS: 17397-89-6 | C12H17NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
17397-89-6
Molecular Formula:
C12H17NO3
Molecular Mass:
223.27 g/mol
Names and Synonyms:
Cerulenin
2-Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadien-1-yl]-, (2R,3S)-
7,10-Dodecadienamide, 2,3-epoxy-4-oxo-
Oxiranecarboxamide, 3-(1-oxo-4,7-nonadienyl)-, [2R-[2α,3α(4E,7E)]]-
Oxiranecarboxamide, 3-[(4E,7E)-1-oxo-4,7-nonadienyl]-, (2R,3S)-
(2R,3S)-3-[(4E,7E)-1-Oxo-4,7-nonadien-1-yl]-2-oxiranecarboxamide
Cerulenin
Helicocerin
(+)-Cerulenin
Identifiers:
SMILES:
C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=N)O
InChI:
InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
Key Properties
Melting Point
93.5 °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 | 223.27 g/mol | CAS Common Chemistry |
| 223.27200000000002 g/mol | RDKit | |
| 223.120843404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cerulenin | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1OC1C(=O)CCC=CCC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | (+)-Cerulenin | CAS Common Chemistry |
| Cerulenin | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.68 Ų | RDKit |
| LogP | 2.16077 | RDKit |
| Molar Refractivity | 61.82850000000003 | RDKit |
