Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:16:53 UTC |
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Updated at | 2022-09-11 03:16:53 UTC |
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NP-MRD ID | NP0309021 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,9br,11ar)-1-[(2r)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,6,11a-tetramethyl-4,7-dioxo-1h,2h,3h,3bh,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde |
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Description | (1R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-1-carbaldehyde belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. (1r,3as,9br,11ar)-1-[(2r)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-3a,6,6,11a-tetramethyl-4,7-dioxo-1h,2h,3h,3bh,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthrene-9b-carbaldehyde is found in Momordica charantia. Based on a literature review very few articles have been published on (1R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-1-carbaldehyde. |
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Structure | C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)[C@@]3(CC[C@]12C)C=O InChI=1S/C30H44O5/c1-18(14-19(32)16-26(2,3)35)20-10-11-29(7)25-23(33)15-22-21(8-9-24(34)27(22,4)5)30(25,17-31)13-12-28(20,29)6/h15,17-18,20-21,25,35H,8-14,16H2,1-7H3/t18-,20-,21?,25?,28-,29+,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H44O5 |
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Average Mass | 484.6770 Da |
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Monoisotopic Mass | 484.31887 Da |
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IUPAC Name | (1R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde |
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Traditional Name | (1R,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-6,6,11,15-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-1-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)[C@@]3(CC[C@]12C)C=O |
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InChI Identifier | InChI=1S/C30H44O5/c1-18(14-19(32)16-26(2,3)35)20-10-11-29(7)25-23(33)15-22-21(8-9-24(34)27(22,4)5)30(25,17-31)13-12-28(20,29)6/h15,17-18,20-21,25,35H,8-14,16H2,1-7H3/t18-,20-,21?,25?,28-,29+,30-/m1/s1 |
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InChI Key | WNMQUAQQKAOULJ-HBLDFKIDSA-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 cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. |
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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 | Cucurbitacins |
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Direct Parent | Cucurbitacins |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cucurbitacin skeleton
- 25-hydroxysteroid
- 23-oxosteroid
- 14-alpha-methylsteroid
- 7-oxosteroid
- Oxosteroid
- 3-oxosteroid
- 3-oxo-delta-5-steroid
- Delta-5-steroid
- Cyclohexenone
- Beta-hydroxy ketone
- Tertiary alcohol
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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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