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Molecule
Brefeldin A
CAS: 20350-15-6 · C16H24O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20350-15-6
- Molecular Formula
- C16H24O4
- Molecular Mass
- 280.36 g/mol
Identifiers
CAS Registry Number
20350-15-6
SMILES
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChI Key
KQNZDYYTLMIZCT-KQPMLPITSA-N
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
Names and Synonyms
- Brefeldin A Synonym
- 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)- Synonym
- 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11aβ,12,13,14,14aα-decahydro-1β,13α-dihydroxy-6β-methyl- Synonym
- 4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, [1R-(1R*,2E,6S*,10E,11aS*,13S*,14aR*)]- Synonym
- (1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one Synonym
- Brefeldin A Synonym
- Ascotoxin Synonym
- Cyanein Synonym
- Decumbin Synonym
- Cyanaein Synonym
- Nectrolide Synonym
- Synergisidin Synonym
- (+)-Brefeldin A Synonym
- Brefeldin Synonym
- NSC 107456 Synonym
- NSC 244390 Synonym
- NSC 56310 Synonym
- NSC 89671 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.36 g/mol | CAS Common Chemistry |
| 280.36400000000003 g/mol | RDKit | |
| 280.364 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Brefeldin_A | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | Brefeldin A | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.9624 | RDKit |
| Molar Refractivity | 75.91260000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6875 | RDKit |
| 0.69 | chempirical lib | |
| Exact Mass | 280.167459248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 280.36 g/mol. Edit any field — others recompute live.
