Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:31:34 UTC |
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Updated at | 2022-09-06 22:31:34 UTC |
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NP-MRD ID | NP0239026 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[6-(acetyloxy)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]benzenecarboximidic acid |
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Description | N-[6-(acetyloxy)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-4-en-5-yl]benzenecarboximidic acid belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. n-[6-(acetyloxy)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,5ah,6h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]benzenecarboximidic acid is found in Pachysandra procumbens. N-[6-(acetyloxy)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-4-en-5-yl]benzenecarboximidic acid is a very strong basic compound (based on its pKa). |
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Structure | CC(C1CCC2C3CCC4C(OC(C)=O)C(NC(=O)C5=CC=CC=C5)=CCC4(C)C3CCC12C)N(C)C InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36) |
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Synonyms | Value | Source |
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N-[6-(Acetyloxy)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-4-en-5-yl]benzenecarboximidate | Generator | N-[6-(Acetyloxy)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-5-yl]benzenecarboximidate | Generator |
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Chemical Formula | C32H46N2O3 |
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Average Mass | 506.7310 Da |
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Monoisotopic Mass | 506.35084 Da |
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IUPAC Name | 5-benzamido-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-6-yl acetate |
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Traditional Name | 5-benzamido-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-6-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C1CCC2C3CCC4C(OC(C)=O)C(NC(=O)C5=CC=CC=C5)=CCC4(C)C3CCC12C)N(C)C |
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InChI Identifier | InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36) |
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InChI Key | LANJPWZPYVPLQZ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid 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 | Oxosteroids |
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Direct Parent | 16-oxosteroids |
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Alternative Parents | |
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Substituents | - 22-azasteroid
- Pregnane-skeleton
- Steroid ester
- Steroidal alkaloid
- Pregnane-type alkaloid
- 16-oxosteroid
- Azasteroid
- Benzamide
- Benzoic acid or derivatives
- Alkaloid or derivatives
- Benzoyl
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Tertiary aliphatic amine
- Carboxamide group
- Carboxylic acid ester
- Tertiary amine
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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