Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 07:48:37 UTC |
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Updated at | 2022-09-08 07:48:37 UTC |
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NP-MRD ID | NP0264325 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-methoxy-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1-(1-oxobutan-2-yl)-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate |
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Description | 8-Methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-(1-oxobutan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 5-methoxy-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1-(1-oxobutan-2-yl)-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate is found in Azadirachta indica. 8-Methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-(1-oxobutan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C=O)C1C(=O)C=C2C1(C)CCC1C3(C)C=CC(=O)C(C)(C)C3C(OC)C(OC(C)=O)C21C InChI=1S/C29H40O6/c1-9-17(15-30)22-18(32)14-20-27(22,5)12-10-19-28(6)13-11-21(33)26(3,4)24(28)23(34-8)25(29(19,20)7)35-16(2)31/h11,13-15,17,19,22-25H,9-10,12H2,1-8H3 |
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Synonyms | Value | Source |
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8-Methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-(1-oxobutan-2-yl)tetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid | Generator | 8-Methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-(1-oxobutan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,11-dien-9-yl acetic acid | Generator |
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Chemical Formula | C29H40O6 |
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Average Mass | 484.6330 Da |
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Monoisotopic Mass | 484.28249 Da |
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IUPAC Name | 8-methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-(1-oxobutan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,11-dien-9-yl acetate |
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Traditional Name | 8-methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-(1-oxobutan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,11-dien-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C=O)C1C(=O)C=C2C1(C)CCC1C3(C)C=CC(=O)C(C)(C)C3C(OC)C(OC(C)=O)C21C |
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InChI Identifier | InChI=1S/C29H40O6/c1-9-17(15-30)22-18(32)14-20-27(22,5)12-10-19-28(6)13-11-21(33)26(3,4)24(28)23(34-8)25(29(19,20)7)35-16(2)31/h11,13-15,17,19,22-25H,9-10,12H2,1-8H3 |
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InChI Key | YNXQXJIXLIRWJC-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 bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Bile acid, alcohol, or derivatives
- 22-oxosteroid
- 21-oxosteroid
- Steroid ester
- 3-oxo-delta-1-steroid
- 3-oxosteroid
- Oxosteroid
- 16-oxosteroid
- Delta-1-steroid
- Cyclohexenone
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkyl ether
- Ether
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Aldehyde
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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