| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 04:42:54 UTC |
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| Updated at | 2022-09-04 04:42:54 UTC |
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| NP-MRD ID | NP0188388 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [3,4,5-tris(acetyloxy)-6-{6,9-dimethylidene-3a,4,4',5,5',6a,7,8,9a,9b-decahydrospiro[azuleno[4,5-b]furan-3,3'-pyrazol]-2-oneoxy}oxan-2-yl]methyl acetate |
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| Description | [3,4,5-Tris(acetyloxy)-6-{6,9-dimethylidene-3a,4,4',5,5',6,6a,7,8,9,9a,9b-dodecahydro-2H-spiro[azuleno[4,5-b]furan-3,3'-pyrazole]-2-oneoxy}oxan-2-yl]methyl acetate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Based on a literature review very few articles have been published on [3,4,5-tris(acetyloxy)-6-{6,9-dimethylidene-3a,4,4',5,5',6,6a,7,8,9,9a,9b-dodecahydro-2H-spiro[azuleno[4,5-b]furan-3,3'-pyrazole]-2-oneoxy}oxan-2-yl]methyl acetate. |
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| Structure | CC(=O)OCC1OC(OC2CC3C(C4OC(=O)C5(CCN=N5)C4CCC3=C)C2=C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C30H38N2O12/c1-13-7-8-20-24(44-29(37)30(20)9-10-31-32-30)23-14(2)21(11-19(13)23)42-28-27(41-18(6)36)26(40-17(5)35)25(39-16(4)34)22(43-28)12-38-15(3)33/h19-28H,1-2,7-12H2,3-6H3 |
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| Synonyms | | Value | Source |
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| [3,4,5-Tris(acetyloxy)-6-{6,9-dimethylidene-3a,4,4',5,5',6,6a,7,8,9,9a,9b-dodecahydro-2H-spiro[azuleno[4,5-b]furan-3,3'-pyrazole]-2-oneoxy}oxan-2-yl]methyl acetic acid | Generator |
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| Chemical Formula | C30H38N2O12 |
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| Average Mass | 618.6360 Da |
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| Monoisotopic Mass | 618.24247 Da |
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| IUPAC Name | [3,4,5-tris(acetyloxy)-6-{6,9-dimethylidene-3a,4,4',5,5',6,6a,7,8,9,9a,9b-dodecahydro-2H-spiro[azuleno[4,5-b]furan-3,3'-pyrazole]-2-oneoxy}oxan-2-yl]methyl acetate |
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| Traditional Name | [3,4,5-tris(acetyloxy)-6-{6,9-dimethylidene-3a,4,4',5,5',6a,7,8,9a,9b-decahydrospiro[azuleno[4,5-b]furan-3,3'-pyrazole]-2-oneoxy}oxan-2-yl]methyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OCC1OC(OC2CC3C(C4OC(=O)C5(CCN=N5)C4CCC3=C)C2=C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
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| InChI Identifier | InChI=1S/C30H38N2O12/c1-13-7-8-20-24(44-29(37)30(20)9-10-31-32-30)23-14(2)21(11-19(13)23)42-28-27(41-18(6)36)26(40-17(5)35)25(39-16(4)34)22(43-28)12-38-15(3)33/h19-28H,1-2,7-12H2,3-6H3 |
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| InChI Key | WSDJGLCALKUMSW-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Terpene lactones |
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| Direct Parent | Guaianolides and derivatives |
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| Alternative Parents | |
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| Substituents | - Guaianolide-skeleton
- Terpene glycoside
- Pentacarboxylic acid or derivatives
- Guaiane sesquiterpenoid
- Sesquiterpenoid
- Glycosyl compound
- O-glycosyl compound
- Alpha-amino acid or derivatives
- Gamma butyrolactone
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Azo compound
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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