Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:16:56 UTC |
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Updated at | 2022-09-12 03:16:56 UTC |
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NP-MRD ID | NP0323688 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7,9,10-trihydroxy-9a-methyl-1-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-11a-carboxylic acid |
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Description | 3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-15-carboxylic acid belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. 3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-15-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(C)C1(C)CC1C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C(O)=O InChI=1S/C30H48O5/c1-15(2)17(4)28(5)13-23(28)16(3)21-9-10-22-20-8-7-18-11-19(31)12-25(33)29(18,6)26(20)24(32)14-30(21,22)27(34)35/h7,15-17,19-26,31-33H,8-14H2,1-6H3,(H,34,35) |
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Synonyms | Value | Source |
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3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0,.0,]heptadec-7-ene-15-carboxylate | Generator | 3,5,17-Trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-15-carboxylate | Generator |
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Chemical Formula | C30H48O5 |
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Average Mass | 488.7090 Da |
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Monoisotopic Mass | 488.35017 Da |
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IUPAC Name | 3,5,17-trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-15-carboxylic acid |
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Traditional Name | 3,5,17-trihydroxy-2-methyl-14-{1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-15-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(C)C1(C)CC1C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC12C(O)=O |
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InChI Identifier | InChI=1S/C30H48O5/c1-15(2)17(4)28(5)13-23(28)16(3)21-9-10-22-20-8-7-18-11-19(31)12-25(33)29(18,6)26(20)24(32)14-30(21,22)27(34)35/h7,15-17,19-26,31-33H,8-14H2,1-6H3,(H,34,35) |
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InChI Key | JXYDIMPGHDVMBF-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. |
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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 | Gorgostanes and derivatives |
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Direct Parent | Gorgostanes and derivatives |
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Alternative Parents | |
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Substituents | - Gorgostane-skeleton
- 18-hydroxysteroid
- 18-oxosteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- 1-hydroxysteroid
- 11-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-5-steroid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- 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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