| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 14:39:38 UTC |
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| Updated at | 2022-09-05 14:39:38 UTC |
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| NP-MRD ID | NP0215155 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 10-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
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| Description | 10-[6-(2-Hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 10-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol is found in Calocedrus macrolepis. 10-[6-(2-Hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1CC2C1CCC(=C)C2CC(CCC12C)C(C)(C)O InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C35H54O2 |
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| Average Mass | 506.8150 Da |
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| Monoisotopic Mass | 506.41238 Da |
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| IUPAC Name | 10-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-decahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-ol |
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| Traditional Name | 10-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-octahydronaphthalen-1-yl]-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C1=CC2=C(C=C1O)C1(C)CCCC(C)(C)C1CC2C1CCC(=C)C2CC(CCC12C)C(C)(C)O |
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| InChI Identifier | InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3 |
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| InChI Key | QJDFWYBXQNDEJQ-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 diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Abietane diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Tetralin
- Cumene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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