| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 23:32:11 UTC |
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| Updated at | 2022-09-08 23:32:12 UTC |
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| NP-MRD ID | NP0275708 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | [7-(acetyloxy)-8,9-dihydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate |
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| Description | [5-(Acetyloxy)-3,4-dihydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-6-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [7-(acetyloxy)-8,9-dihydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate is found in Commiphora kataf. [5-(Acetyloxy)-3,4-dihydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-6-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(CC=CC(C)(C)O)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(COC(C)=O)C(OC(C)=O)C(O)C(O)C12C InChI=1S/C34H56O7/c1-20(11-10-16-30(4,5)39)23-14-17-32(7)24(23)12-13-26-33(32,8)18-15-25-31(6,19-40-21(2)35)29(41-22(3)36)27(37)28(38)34(25,26)9/h10,16,20,23-29,37-39H,11-15,17-19H2,1-9H3 |
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| Synonyms | | Value | Source |
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| [5-(Acetyloxy)-3,4-dihydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0,.0,]heptadecan-6-yl]methyl acetic acid | Generator | | [5-(Acetyloxy)-3,4-dihydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]methyl acetic acid | Generator |
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| Chemical Formula | C34H56O7 |
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| Average Mass | 576.8150 Da |
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| Monoisotopic Mass | 576.40260 Da |
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| IUPAC Name | [5-(acetyloxy)-3,4-dihydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]methyl acetate |
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| Traditional Name | [5-(acetyloxy)-3,4-dihydroxy-14-(6-hydroxy-6-methylhept-4-en-2-yl)-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl]methyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CC=CC(C)(C)O)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(COC(C)=O)C(OC(C)=O)C(O)C(O)C12C |
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| InChI Identifier | InChI=1S/C34H56O7/c1-20(11-10-16-30(4,5)39)23-14-17-32(7)24(23)12-13-26-33(32,8)18-15-25-31(6,19-40-21(2)35)29(41-22(3)36)27(37)28(38)34(25,26)9/h10,16,20,23-29,37-39H,11-15,17-19H2,1-9H3 |
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| InChI Key | ZZQQUUVTLVRSPI-UHFFFAOYSA-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 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
- 25-hydroxysteroid
- Steroid ester
- 1-hydroxysteroid
- 12-hydroxysteroid
- 11-hydroxysteroid
- 2-hydroxysteroid
- Hydroxysteroid
- Steroid
- Cyclitol or derivatives
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic 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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