| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 11:51:44 UTC |
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| Updated at | 2022-09-12 11:51:44 UTC |
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| NP-MRD ID | NP0328411 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate |
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| Description | (1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl benzoate 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 (1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl benzoate. |
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| Structure | CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@H]4[C@@H]3CO[C@H]([C@H](O)C3)C(C)(C)O)[C@]12C)OC(=O)C1=CC=CC=C1 InChI=1S/C39H56O7/c1-23(40)45-31-20-29-34(2,3)30(46-33(42)24-11-9-8-10-12-24)15-16-36(29,6)28-14-17-38-22-39(38,37(28,31)7)18-13-26(38)25-19-27(41)32(44-21-25)35(4,5)43/h8-12,25-32,41,43H,13-22H2,1-7H3/t25-,26-,27+,28+,29-,30+,31+,32+,36+,37-,38+,39+/m0/s1 |
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| Synonyms | | Value | Source |
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| (1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(Acetyloxy)-15-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-7-yl benzoic acid | Generator |
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| Chemical Formula | C39H56O7 |
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| Average Mass | 636.8700 Da |
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| Monoisotopic Mass | 636.40260 Da |
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| IUPAC Name | (1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl benzoate |
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| Traditional Name | (1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(3R,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl benzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@H]4[C@@H]3CO[C@H]([C@H](O)C3)C(C)(C)O)[C@]12C)OC(=O)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C39H56O7/c1-23(40)45-31-20-29-34(2,3)30(46-33(42)24-11-9-8-10-12-24)15-16-36(29,6)28-14-17-38-22-39(38,37(28,31)7)18-13-26(38)25-19-27(41)32(44-21-25)35(4,5)43/h8-12,25-32,41,43H,13-22H2,1-7H3/t25-,26-,27+,28+,29-,30+,31+,32+,36+,37-,38+,39+/m0/s1 |
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| InChI Key | YSOJEYSXCFBORN-HMLLXDCMSA-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
- Steroid ester
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Oxane
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Dialkyl ether
- Oxacycle
- Carboxylic acid derivative
- Alcohol
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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