| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 12:43:29 UTC |
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| Updated at | 2022-09-05 12:43:30 UTC |
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| NP-MRD ID | NP0213669 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2r,3r,6s)-3-[(1s,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate |
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| Description | (2R,3R,6S)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2R,3R,6S)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate. |
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| Structure | CC(=O)O[C@H]1OC(C)(C)[C@H](O)C(=O)C[C@@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C InChI=1S/C32H46O8/c1-16(33)39-27-17(13-19(34)26(38)29(4,5)40-27)18-9-10-21-31(18,7)15-20(35)25-30(6)12-11-23(36)28(2,3)22(30)14-24(37)32(21,25)8/h10-12,17-18,20,22,24-27,35,37-38H,9,13-15H2,1-8H3/t17-,18+,20-,22+,24-,25-,26-,27+,30+,31+,32-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R,3R,6S)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-Dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetic acid | Generator |
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| Chemical Formula | C32H46O8 |
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| Average Mass | 558.7120 Da |
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| Monoisotopic Mass | 558.31927 Da |
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| IUPAC Name | (2R,3R,6S)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate |
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| Traditional Name | (2R,3R,6S)-3-[(1R,2S,7R,9R,10R,14S,15S,17R)-9,17-dihydroxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@H]1OC(C)(C)[C@H](O)C(=O)C[C@@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C |
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| InChI Identifier | InChI=1S/C32H46O8/c1-16(33)39-27-17(13-19(34)26(38)29(4,5)40-27)18-9-10-21-31(18,7)15-20(35)25-30(6)12-11-23(36)28(2,3)22(30)14-24(37)32(21,25)8/h10-12,17-18,20,22,24-27,35,37-38H,9,13-15H2,1-8H3/t17-,18+,20-,22+,24-,25-,26-,27+,30+,31+,32-/m1/s1 |
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| InChI Key | CVWSICWRZMKHRA-JKCPLSLRSA-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Prenol lipids |
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| Sub Class | Triterpenoids |
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| Direct Parent | Triterpenoids |
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| Alternative Parents | |
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| Substituents | - Triterpenoid
- 24-hydroxysteroid
- 3-oxo-delta-1-steroid
- 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 3-oxo-5-alpha-steroid
- 7-hydroxysteroid
- 11-hydroxysteroid
- 11-alpha-hydroxysteroid
- Delta-1-steroid
- Steroid
- Cyclohexenone
- Oxepane
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Organic oxide
- 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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