Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:36:46 UTC |
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Updated at | 2022-09-10 03:36:47 UTC |
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NP-MRD ID | NP0294875 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4ar,5s,6as,7r,11as,11br)-3-(acetyloxy)-4,4,7,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-5-yl acetate |
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Description | 3Beta,6alpha-Diacetoxyvouacapane, also known as 3β,6α-diacetoxyvouacapane, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (3s,4ar,5s,6as,7r,11as,11br)-3-(acetyloxy)-4,4,7,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-5-yl acetate is found in Dipteryx lacunifera. (3s,4ar,5s,6as,7r,11as,11br)-3-(acetyloxy)-4,4,7,11b-tetramethyl-1h,2h,3h,4ah,5h,6h,6ah,7h,11h,11ah-phenanthro[3,2-b]furan-5-yl acetate was first documented in 2015 (PMID: 26087554). Based on a literature review very few articles have been published on 3beta,6alpha-Diacetoxyvouacapane. |
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Structure | C[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]2CC2=C1C=CO2)OC(C)=O InChI=1S/C24H34O5/c1-13-16-8-10-27-19(16)12-18-17(13)11-20(28-14(2)25)22-23(4,5)21(29-15(3)26)7-9-24(18,22)6/h8,10,13,17-18,20-22H,7,9,11-12H2,1-6H3/t13-,17-,18-,20-,21-,22-,24+/m0/s1 |
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Synonyms | Value | Source |
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3b,6a-Diacetoxyvouacapane | Generator | 3Β,6α-diacetoxyvouacapane | Generator |
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Chemical Formula | C24H34O5 |
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Average Mass | 402.5310 Da |
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Monoisotopic Mass | 402.24062 Da |
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IUPAC Name | (1S,2R,5S,7R,8S,10S,11R)-5-(acetyloxy)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate |
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Traditional Name | (1S,2R,5S,7R,8S,10S,11R)-5-(acetyloxy)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-8-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@H]3C(C)(C)[C@H](CC[C@]3(C)[C@H]2CC2=C1C=CO2)OC(C)=O |
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InChI Identifier | InChI=1S/C24H34O5/c1-13-16-8-10-27-19(16)12-18-17(13)11-20(28-14(2)25)22-23(4,5)21(29-15(3)26)7-9-24(18,22)6/h8,10,13,17-18,20-22H,7,9,11-12H2,1-6H3/t13-,17-,18-,20-,21-,22-,24+/m0/s1 |
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InChI Key | ZWHODPRQDJDKOK-TXQNHOLUSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Naphthofuran
- Benzofuran
- Dicarboxylic acid or derivatives
- Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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