Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 05:55:43 UTC |
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Updated at | 2022-09-07 05:55:43 UTC |
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NP-MRD ID | NP0245002 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [9-(acetyloxy)-3a-(methoxycarbonyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-5a-yl]methyl 4-hydroxybenzoate |
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Description | Methyl 17-(acetyloxy)-2-[(4-hydroxybenzoyloxy)methyl]-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [9-(acetyloxy)-3a-(methoxycarbonyl)-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-5a-yl]methyl 4-hydroxybenzoate is found in Helicteres angustifolia. Methyl 17-(acetyloxy)-2-[(4-hydroxybenzoyloxy)methyl]-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C12CCC(C1C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(COC(=O)C1=CC=C(O)C=C1)CC2)C(C)=C InChI=1S/C40H56O7/c1-24(2)28-15-20-39(35(44)45-8)21-22-40(23-46-34(43)26-9-11-27(42)12-10-26)29(33(28)39)13-14-31-37(6)18-17-32(47-25(3)41)36(4,5)30(37)16-19-38(31,40)7/h9-12,28-33,42H,1,13-23H2,2-8H3 |
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Synonyms | Value | Source |
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Methyl 17-(acetyloxy)-2-[(4-hydroxybenzoyloxy)methyl]-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylic acid | Generator | Methyl 17-(acetyloxy)-2-[(4-hydroxybenzoyloxy)methyl]-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid | Generator |
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Chemical Formula | C40H56O7 |
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Average Mass | 648.8810 Da |
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Monoisotopic Mass | 648.40260 Da |
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IUPAC Name | methyl 17-(acetyloxy)-2-[(4-hydroxybenzoyloxy)methyl]-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate |
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Traditional Name | methyl 17-(acetyloxy)-2-[(4-hydroxybenzoyloxy)methyl]-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C12CCC(C1C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(COC(=O)C1=CC=C(O)C=C1)CC2)C(C)=C |
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InChI Identifier | InChI=1S/C40H56O7/c1-24(2)28-15-20-39(35(44)45-8)21-22-40(23-46-34(43)26-9-11-27(42)12-10-26)29(33(28)39)13-14-31-37(6)18-17-32(47-25(3)41)36(4,5)30(37)16-19-38(31,40)7/h9-12,28-33,42H,1,13-23H2,2-8H3 |
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InChI Key | FLPFXLLWHPWTLG-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 triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 18-oxosteroid
- Oxosteroid
- Steroid
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzoic acid or derivatives
- Tricarboxylic acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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