Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:10:56 UTC |
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Updated at | 2022-09-09 22:10:57 UTC |
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NP-MRD ID | NP0291183 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol |
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Description | 10,14,14,25,29,29-Hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]Triaconta-4,6,8,19,21,23-hexaene-7,22-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol is found in Cryptomeria japonica and Juniperus formosana. 10,14,14,25,29,29-Hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]Triaconta-4,6,8,19,21,23-hexaene-7,22-diol 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)C1C1OC3C(OC21)C1C(C)(C)CCCC1(C)C1=CC(O)=C(C=C31)C(C)C InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3 |
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Synonyms | Not Available |
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Chemical Formula | C40H56O4 |
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Average Mass | 600.8840 Da |
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Monoisotopic Mass | 600.41786 Da |
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IUPAC Name | 10,14,14,25,29,29-hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol |
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Traditional Name | 6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol |
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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)C1C1OC3C(OC21)C1C(C)(C)CCCC1(C)C1=CC(O)=C(C=C31)C(C)C |
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InChI Identifier | InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3 |
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InChI Key | JZYNFCPCWFSNOL-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
- Phenanthrene
- Tetralin
- Cumene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Para-dioxane
- Benzenoid
- Oxacycle
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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