Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 06:10:42 UTC |
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Updated at | 2022-09-07 06:10:42 UTC |
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NP-MRD ID | NP0245191 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate |
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Description | 14-[3-Hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-9-yl acetate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. 1-[3-hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate is found in Petunia hybrida. 14-[3-Hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,6-dien-9-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C(O)CC1(C)OC1(C)C)C1CCC2C3C(CC4=CC(=O)C=CC4(C)C3CCC12C)OC(C)=O InChI=1S/C30H44O5/c1-17(24(33)16-30(7)27(3,4)35-30)21-8-9-22-26-23(11-13-29(21,22)6)28(5)12-10-20(32)14-19(28)15-25(26)34-18(2)31/h10,12,14,17,21-26,33H,8-9,11,13,15-16H2,1-7H3 |
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Synonyms | Value | Source |
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14-[3-Hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-9-yl acetic acid | Generator | 14-[3-Hydroxy-4-(2,3,3-trimethyloxiran-2-yl)butan-2-yl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-9-yl acetic acid | Generator |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | 14-[3-hydroxy-4-(trimethyloxiran-2-yl)butan-2-yl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-9-yl acetate |
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Traditional Name | 14-[3-hydroxy-4-(trimethyloxiran-2-yl)butan-2-yl]-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C(O)CC1(C)OC1(C)C)C1CCC2C3C(CC4=CC(=O)C=CC4(C)C3CCC12C)OC(C)=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-17(24(33)16-30(7)27(3,4)35-30)21-8-9-22-26-23(11-13-29(21,22)6)28(5)12-10-20(32)14-19(28)15-25(26)34-18(2)31/h10,12,14,17,21-26,33H,8-9,11,13,15-16H2,1-7H3 |
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InChI Key | AJRGNJQJDOBFRE-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 monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Monohydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- Cholestane-skeleton
- Monohydroxy bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- Steroid ester
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- Delta-1,4-steroid
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Secondary alcohol
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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