Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 16:01:33 UTC |
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Updated at | 2022-09-09 16:01:33 UTC |
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NP-MRD ID | NP0287114 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(7-hydroxy-5-isopropylheptan-2-yl)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-2,3,5,7-tetrol |
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Description | 14-[7-Hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,12,13-tetrol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 1-(7-hydroxy-5-isopropylheptan-2-yl)-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-2,3,5,7-tetrol is found in Certonardoa semiregularis. 14-[7-Hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,8,12,13-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C(CCO)CCC(C)C1C(O)C(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C InChI=1S/C29H52O5/c1-16(2)18(10-13-30)7-6-17(3)24-26(33)27(34)25-20-15-23(32)22-14-19(31)8-11-28(22,4)21(20)9-12-29(24,25)5/h16-27,30-34H,6-15H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H52O5 |
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Average Mass | 480.7300 Da |
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Monoisotopic Mass | 480.38147 Da |
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IUPAC Name | 14-[7-hydroxy-5-(propan-2-yl)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,12,13-tetrol |
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Traditional Name | 14-(7-hydroxy-5-isopropylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8,12,13-tetrol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(CCO)CCC(C)C1C(O)C(O)C2C3CC(O)C4CC(O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C29H52O5/c1-16(2)18(10-13-30)7-6-17(3)24-26(33)27(34)25-20-15-23(32)22-14-19(31)8-11-28(22,4)21(20)9-12-29(24,25)5/h16-27,30-34H,6-15H2,1-5H3 |
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InChI Key | CQDRJWAYTUMGAI-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - C24-propyl-sterol-skeleton
- Triterpenoid
- Stigmastane-skeleton
- 3-hydroxysteroid
- 16-hydroxysteroid
- 6-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- Fatty alcohol
- Fatty acyl
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Primary alcohol
- Organic oxygen compound
- 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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