Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 16:10:20 UTC |
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Updated at | 2022-09-06 16:10:20 UTC |
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NP-MRD ID | NP0234248 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [1-isopropyl-3b,6,9b,11a-tetramethyl-7-(2-methyl-1-oxopropan-2-yl)-1h,2h,3h,3ah,4h,5h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-6-yl]acetic acid |
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Description | 1159579-44-8 Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. [1-isopropyl-3b,6,9b,11a-tetramethyl-7-(2-methyl-1-oxopropan-2-yl)-1h,2h,3h,3ah,4h,5h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-6-yl]acetic acid is found in Alstonia scholaris. 1159579-44-8 Is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1CCC2C1(C)CCC1(C)C3=C(CCC21C)C(C)(CC(O)=O)C(CC3)C(C)(C)C=O InChI=1S/C30H48O3/c1-19(2)20-9-12-24-27(20,5)15-16-29(7)22-10-11-23(26(3,4)18-31)28(6,17-25(32)33)21(22)13-14-30(24,29)8/h18-20,23-24H,9-17H2,1-8H3,(H,32,33) |
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Synonyms | Value | Source |
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2-[1,6,10,15-Tetramethyl-5-(2-methyl-1-oxopropan-2-yl)-14-(propan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-2(7)-en-6-yl]acetate | Generator |
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Chemical Formula | C30H48O3 |
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Average Mass | 456.7110 Da |
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Monoisotopic Mass | 456.36035 Da |
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IUPAC Name | 2-[1,6,10,15-tetramethyl-5-(2-methyl-1-oxopropan-2-yl)-14-(propan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-2(7)-en-6-yl]acetic acid |
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Traditional Name | [14-isopropyl-1,6,10,15-tetramethyl-5-(2-methyl-1-oxopropan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-2(7)-en-6-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC2C1(C)CCC1(C)C3=C(CCC21C)C(C)(CC(O)=O)C(CC3)C(C)(C)C=O |
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InChI Identifier | InChI=1S/C30H48O3/c1-19(2)20-9-12-24-27(20,5)15-16-29(7)22-10-11-23(26(3,4)18-31)28(6,17-25(32)33)21(22)13-14-30(24,29)8/h18-20,23-24H,9-17H2,1-8H3,(H,32,33) |
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InChI Key | WODHWLGTVYKRQF-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 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. |
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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 | Oxosteroids |
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Direct Parent | 20-oxosteroids |
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Alternative Parents | |
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Substituents | - 20-oxosteroid
- 16-hydroxysteroid
- 16-oxosteroid
- Hydroxysteroid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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