| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 05:49:37 UTC |
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| Updated at | 2022-09-08 05:49:38 UTC |
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| NP-MRD ID | NP0262832 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3e,6r)-6-[(1r,2r,3as,3bs,9br,11ar)-2,7,8-trihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate |
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| Description | (3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-14-yl]hept-3-en-2-yl acetate belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. (3e,6r)-6-[(1r,2r,3as,3bs,9br,11ar)-2,7,8-trihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1h,2h,3h,3bh,4h,5h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate is found in Fevillea cordifolia and Phaleria macrocarpa. Based on a literature review very few articles have been published on (3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-2,4,6-trien-14-yl]hept-3-en-2-yl acetate. |
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| Structure | CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCC4=C(C=C(O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C InChI=1S/C31H42O8/c1-16-18-9-10-22-28(5)14-21(34)26(31(8,38)23(35)11-12-27(3,4)39-17(2)32)29(28,6)15-24(36)30(22,7)19(18)13-20(33)25(16)37/h11-13,21-22,26,33-34,37-38H,9-10,14-15H2,1-8H3/b12-11+/t21-,22+,26+,28+,29-,30+,31+/m1/s1 |
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| Synonyms | | Value | Source |
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| (3E,6R)-6-Hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-14-yl]hept-3-en-2-yl acetic acid | Generator |
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| Chemical Formula | C31H42O8 |
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| Average Mass | 542.6690 Da |
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| Monoisotopic Mass | 542.28797 Da |
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| IUPAC Name | (3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]hept-3-en-2-yl acetate |
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| Traditional Name | (3E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(1R,10S,11S,13R,14R,15R)-4,5,13-trihydroxy-1,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]hept-3-en-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CCC4=C(C=C(O)C(O)=C4C)[C@]3(C)C(=O)C[C@]12C |
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| InChI Identifier | InChI=1S/C31H42O8/c1-16-18-9-10-22-28(5)14-21(34)26(31(8,38)23(35)11-12-27(3,4)39-17(2)32)29(28,6)15-24(36)30(22,7)19(18)13-20(33)25(16)37/h11-13,21-22,26,33-34,37-38H,9-10,14-15H2,1-8H3/b12-11+/t21-,22+,26+,28+,29-,30+,31+/m1/s1 |
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| InChI Key | ZFESOUVADFTZGE-GZKAAIAESA-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 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-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 | 11-oxosteroids |
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| Alternative Parents | |
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| Substituents | - 20-hydroxysteroid
- Steroid ester
- Hydroxysteroid
- 3-hydroxysteroid
- 2-hydroxysteroid
- 14-alpha-methylsteroid
- 11-oxosteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- Phenanthrene
- Tetralin
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Acyloin
- Alpha-hydroxy ketone
- Cyclic alcohol
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- 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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