Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 03:36:11 UTC |
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Updated at | 2022-09-10 03:36:11 UTC |
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NP-MRD ID | NP0294868 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,3bs,9s,9as,11as)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-9-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,11h-cyclopenta[a]phenanthren-7-one |
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Description | (2S,3S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),6-dien-5-one 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. Based on a literature review very few articles have been published on (2S,3S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),6-dien-5-one. |
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Structure | CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)C3=CC[C@]12C)C(C)C InChI=1S/C29H46O3/c1-7-19(17(2)3)14-26(31)18(4)23-10-11-24-22-9-8-20-15-21(30)16-27(32)29(20,6)25(22)12-13-28(23,24)5/h12,15,17-19,22-24,26-27,31-32H,7-11,13-14,16H2,1-6H3/t18-,19+,22-,23+,24-,26+,27-,28+,29-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H46O3 |
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Average Mass | 442.6840 Da |
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Monoisotopic Mass | 442.34470 Da |
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IUPAC Name | (2S,3S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),6-dien-5-one |
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Traditional Name | (2S,3S,10S,11S,14R,15S)-14-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),6-dien-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@H](O)[C@]4(C)C3=CC[C@]12C)C(C)C |
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InChI Identifier | InChI=1S/C29H46O3/c1-7-19(17(2)3)14-26(31)18(4)23-10-11-24-22-9-8-20-15-21(30)16-27(32)29(20,6)25(22)12-13-28(23,24)5/h12,15,17-19,22-24,26-27,31-32H,7-11,13-14,16H2,1-6H3/t18-,19+,22-,23+,24-,26+,27-,28+,29-/m0/s1 |
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InChI Key | WYYJPXGEABMVGW-CDZAHOLJSA-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 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 | - Triterpenoid
- Stigmastane-skeleton
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- 3-oxosteroid
- 1-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Cyclohexenone
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- 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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