Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 11:01:50 UTC |
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Updated at | 2022-09-03 11:01:50 UTC |
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NP-MRD ID | NP0173839 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3-isopropyl-3a,5a,7a,8,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,10h,11h,11ah,12h,13h,13bh-cyclopenta[a]chrysen-11b-yl}methyl acetate |
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Description | [2,5,10,18,19-Pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-17-en-13-yl]methyl acetate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. {3-isopropyl-3a,5a,7a,8,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,10h,11h,11ah,12h,13h,13bh-cyclopenta[a]chrysen-11b-yl}methyl acetate is found in Adiantum monochlamys. [2,5,10,18,19-Pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-17-en-13-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1CCC2C1(C)CCC1(C)C3CCC4(C)C(CCC=C4C)C3(COC(C)=O)CCC21C InChI=1S/C32H52O2/c1-21(2)24-12-13-25-29(24,6)16-17-31(8)27-14-15-28(5)22(3)10-9-11-26(28)32(27,20-34-23(4)33)19-18-30(25,31)7/h10,21,24-27H,9,11-20H2,1-8H3 |
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Synonyms | Value | Source |
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[2,5,10,18,19-Pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-17-en-13-yl]methyl acetic acid | Generator | [2,5,10,18,19-Pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-17-en-13-yl]methyl acetic acid | Generator |
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Chemical Formula | C32H52O2 |
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Average Mass | 468.7660 Da |
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Monoisotopic Mass | 468.39673 Da |
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IUPAC Name | [2,5,10,18,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-17-en-13-yl]methyl acetate |
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Traditional Name | {6-isopropyl-2,5,10,18,19-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-17-en-13-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CCC2C1(C)CCC1(C)C3CCC4(C)C(CCC=C4C)C3(COC(C)=O)CCC21C |
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InChI Identifier | InChI=1S/C32H52O2/c1-21(2)24-12-13-25-29(24,6)16-17-31(8)27-14-15-28(5)22(3)10-9-11-26(28)32(27,20-34-23(4)33)19-18-30(25,31)7/h10,21,24-27H,9,11-20H2,1-8H3 |
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InChI Key | MGUOZXZEVZTKBI-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
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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 | Diterpenoids |
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Direct Parent | Colensane and clerodane diterpenoids |
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Alternative Parents | |
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Substituents | - Clerodane diterpenoid
- Steroid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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