Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 04:37:10 UTC |
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Updated at | 2022-09-06 04:37:10 UTC |
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NP-MRD ID | NP0225790 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadec-6-ene-4-carboxylate |
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Description | Methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-6-ene-4-carboxylate belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadec-6-ene-4-carboxylate is found in Phorbas amaranthus. Methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-6-ene-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1(O)CC2(C)C3CCC4(C)C(CCC4C3CC=C2C1=O)C(C)CCC(=C)C(C)C InChI=1S/C29H44O4/c1-17(2)18(3)8-9-19(4)21-12-13-22-20-10-11-24-25(30)29(32,26(31)33-7)16-28(24,6)23(20)14-15-27(21,22)5/h11,17,19-23,32H,3,8-10,12-16H2,1-2,4-7H3 |
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Synonyms | Value | Source |
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Methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0,.0,]hexadec-6-ene-4-carboxylic acid | Generator | Methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadec-6-ene-4-carboxylic acid | Generator |
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Chemical Formula | C29H44O4 |
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Average Mass | 456.6670 Da |
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Monoisotopic Mass | 456.32396 Da |
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IUPAC Name | methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadec-6-ene-4-carboxylate |
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Traditional Name | methyl 4-hydroxy-2,14-dimethyl-13-(6-methyl-5-methylideneheptan-2-yl)-5-oxotetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadec-6-ene-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1(O)CC2(C)C3CCC4(C)C(CCC4C3CC=C2C1=O)C(C)CCC(=C)C(C)C |
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InChI Identifier | InChI=1S/C29H44O4/c1-17(2)18(3)8-9-19(4)21-12-13-22-20-10-11-24-25(30)29(32,26(31)33-7)16-28(24,6)23(20)14-15-27(21,22)5/h11,17,19-23,32H,3,8-10,12-16H2,1-2,4-7H3 |
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InChI Key | GSQCDJFADGTYTQ-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 androstane steroids. These are steroids with a structure based on the 19-carbon androstane 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 | Androstane steroids |
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Direct Parent | Androstane steroids |
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Alternative Parents | |
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Substituents | - Androstane-skeleton
- Acyloin
- Cyclic alcohol
- Methyl ester
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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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