Record Information |
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Version | 2.0 |
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Created at | 2022-09-01 22:34:04 UTC |
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Updated at | 2022-09-01 22:34:04 UTC |
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NP-MRD ID | NP0143734 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,4ar,4br,6ar,12ar,12br,14ar)-2-(acetyloxy)-1,1,4a,6a,8,12b-hexamethyl-2h,3h,4h,4bh,5h,6h,12h,12ah,13h,14h,14ah-naphtho[2,1-a]xanthen-10-yl acetate |
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Description | (1R,2R,11R,14R,15R,18S,20R)-18-(acetyloxy)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Docosa-4,6,8-trien-6-yl acetate belongs to the class of organic compounds known as xanthenes. (2s,4ar,4br,6ar,12ar,12br,14ar)-2-(acetyloxy)-1,1,4a,6a,8,12b-hexamethyl-2h,3h,4h,4bh,5h,6h,12h,12ah,13h,14h,14ah-naphtho[2,1-a]xanthen-10-yl acetate is found in Stypopodium flabelliforme. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring (1R,2R,11R,14R,15R,18S,20R)-18-(acetyloxy)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Docosa-4,6,8-trien-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4(C)OC5=C(C[C@]34[H])C=C(OC(C)=O)C=C5C)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25+,26-,29-,30+,31+/m0/s1 |
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Synonyms | Value | Source |
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(1R,2R,11R,14R,15R,18S,20R)-18-(Acetyloxy)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.0,.0,.0,]docosa-4,6,8-trien-6-yl acetic acid | Generator | (+)-Epitaondiol diacetate | PhytoBank | (2S,3S,6S,7S,10R,11R,14S)-(+)-Epitaondiol diacetate | PhytoBank | 6,7-Di-epi-taondiol diacetate | PhytoBank | Isoepitaondiol diacetate | PhytoBank |
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Chemical Formula | C31H44O5 |
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Average Mass | 496.6880 Da |
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Monoisotopic Mass | 496.31887 Da |
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IUPAC Name | (1R,2R,11R,14R,15R,18S,20R)-6-(acetyloxy)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),5,7-trien-18-yl acetate |
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Traditional Name | (1R,2R,11R,14R,15R,18S,20R)-6-(acetyloxy)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),5,7-trien-18-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@@]4(C)OC5=C(C[C@]34[H])C=C(OC(C)=O)C=C5C)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C |
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InChI Identifier | InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25+,26-,29-,30+,31+/m0/s1 |
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InChI Key | GSOQDUALHDCWOK-ZZRKSHNDSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthenes |
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Alternative Parents | |
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Substituents | - Naphthopyran
- Xanthene
- Naphthalene
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Pyran
- Benzenoid
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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