Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 20:39:11 UTC |
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Updated at | 2022-09-05 20:39:11 UTC |
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NP-MRD ID | NP0219600 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r)-1-[(1s,2r,3as,3br,5as,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-6-oxo-1h,2h,3h,3ah,3bh,4h,5h,5ah,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]-3-isopropylazetidin-2-one |
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Description | (3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-4-en-5-yl]-3-(propan-2-yl)azetidin-2-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (3r)-1-[(1s,2r,3as,3br,5as,9ar,9bs,11as)-1-[(1s)-1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-6-oxo-1h,2h,3h,3ah,3bh,4h,5h,5ah,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]-3-isopropylazetidin-2-one is found in Pachysandra procumbens. Based on a literature review very few articles have been published on (3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-4-en-5-yl]-3-(propan-2-yl)azetidin-2-one. |
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Structure | CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](O)[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@@H]2C1=O InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,24+,25-,28+,29-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H46N2O3 |
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Average Mass | 470.6980 Da |
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Monoisotopic Mass | 470.35084 Da |
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IUPAC Name | (3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]-3-(propan-2-yl)azetidin-2-one |
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Traditional Name | (3R)-1-[(1S,2R,7S,10R,11S,13R,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-2,15-dimethyl-6-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-5-yl]-3-isopropylazetidin-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1CN(C1=O)C1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](O)[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@@H]2C1=O |
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InChI Identifier | InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,24+,25-,28+,29-/m0/s1 |
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InChI Key | UOUGFQVCCBWYHB-YQJHWPCZSA-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to 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 | Oxosteroids |
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Alternative Parents | |
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Substituents | - 22-azasteroid
- Pregnane-skeleton
- Pregnane-type alkaloid
- Steroidal alkaloid
- Hydroxysteroid
- Oxosteroid
- 4-oxosteroid
- 16-alpha-hydroxysteroid
- 16-hydroxysteroid
- Azasteroid
- Monobactam
- Alkaloid or derivatives
- Cyclohexenone
- Beta-lactam
- Tertiary carboxylic acid amide
- Cyclic alcohol
- Amino acid or derivatives
- Azetidine
- Tertiary aliphatic amine
- Carboxamide group
- Tertiary amine
- Ketone
- Lactam
- Secondary alcohol
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Amine
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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