| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 15:30:47 UTC |
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| Updated at | 2022-09-04 15:30:48 UTC |
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| NP-MRD ID | NP0197281 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,5',7'-tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,4,6,7,7a-hexahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-7-yl benzoate |
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| Description | 3,5',7'-Tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,3a,4,5,6,7,7a-octahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]Dodecan]-3'-en-7-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 3,5',7'-tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,4,6,7,7a-hexahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-7-yl benzoate is found in Ruptiliocarpon caracolito. 3,5',7'-Tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,3a,4,5,6,7,7a-octahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]Dodecan]-3'-en-7-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC(=O)CC1C2(COC(C)=O)C(OC(C)=O)C(C)C3(C2C(CC1(C)C(C)C(=O)OC)OC(=O)C1=CC=CC=C1)C(C)=CC(OC(C)=O)C1(C)C(CC2(C)CC31OC2=O)OC(C)=O InChI=1S/C47H60O16/c1-24-18-34(59-28(5)49)44(10)35(60-29(6)50)21-42(8)22-46(44,63-41(42)55)47(24)25(2)38(61-30(7)51)45(23-58-27(4)48)33(19-36(52)56-11)43(9,26(3)39(53)57-12)20-32(37(45)47)62-40(54)31-16-14-13-15-17-31/h13-18,25-26,32-35,37-38H,19-23H2,1-12H3 |
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| Synonyms | | Value | Source |
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| 3,5',7'-Tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,3a,4,5,6,7,7a-octahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0,]dodecan]-3'-en-7-yl benzoic acid | Generator | | 3,5',7'-Tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,3a,4,5,6,7,7a-octahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-7-yl benzoic acid | Generator |
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| Chemical Formula | C47H60O16 |
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| Average Mass | 880.9810 Da |
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| Monoisotopic Mass | 880.38814 Da |
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| IUPAC Name | 3,5',7'-tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,3a,4,5,6,7,7a-octahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-7-yl benzoate |
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| Traditional Name | 3,5',7'-tris(acetyloxy)-3a-[(acetyloxy)methyl]-5-(1-methoxy-1-oxopropan-2-yl)-4-(2-methoxy-2-oxoethyl)-2,3',5,6',9'-pentamethyl-10'-oxo-2,3,4,6,7,7a-hexahydro-11'-oxaspiro[indene-1,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-3'-en-7-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)CC1C2(COC(C)=O)C(OC(C)=O)C(C)C3(C2C(CC1(C)C(C)C(=O)OC)OC(=O)C1=CC=CC=C1)C(C)=CC(OC(C)=O)C1(C)C(CC2(C)CC31OC2=O)OC(C)=O |
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| InChI Identifier | InChI=1S/C47H60O16/c1-24-18-34(59-28(5)49)44(10)35(60-29(6)50)21-42(8)22-46(44,63-41(42)55)47(24)25(2)38(61-30(7)51)45(23-58-27(4)48)33(19-36(52)56-11)43(9,26(3)39(53)57-12)20-32(37(45)47)62-40(54)31-16-14-13-15-17-31/h13-18,25-26,32-35,37-38H,19-23H2,1-12H3 |
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| InChI Key | LYMDDSFSCWXGOU-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 | Terpene lactones |
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| Alternative Parents | |
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| Substituents | - Terpene lactone
- Sesquiterpenoid
- Spirovetivane-type sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Caprolactone
- Fatty acid ester
- Oxepane
- Fatty acyl
- Monocyclic benzene moiety
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Methyl ester
- Carboxylic acid ester
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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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