Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 07:38:19 UTC |
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Updated at | 2022-09-03 07:38:19 UTC |
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NP-MRD ID | NP0171212 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[(10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-dodecahydro-1h-chrysen-1-yl)methyl]guanidine |
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Description | N-[(10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-octadecahydrochrysen-1-yl)methyl]guanidine belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. N-[(10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-octadecahydrochrysen-1-yl)methyl]guanidine is a very strong basic compound (based on its pKa). |
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Structure | CC1(C)CCC(O)C2(C)C1CCC1(C)C3CCC(=C)C(CNC(N)=N)C3(C)CCC21 InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29) |
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Synonyms | Not Available |
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Chemical Formula | C26H45N3O |
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Average Mass | 415.6660 Da |
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Monoisotopic Mass | 415.35626 Da |
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IUPAC Name | N-[(10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-octadecahydrochrysen-1-yl)methyl]guanidine |
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Traditional Name | N-[(10-hydroxy-4b,7,7,10a,12a-pentamethyl-2-methylidene-dodecahydro-1H-chrysen-1-yl)methyl]guanidine |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CCC(O)C2(C)C1CCC1(C)C3CCC(=C)C(CNC(N)=N)C3(C)CCC21 |
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InChI Identifier | InChI=1S/C26H45N3O/c1-16-7-8-19-24(4,17(16)15-29-22(27)28)13-10-20-25(19,5)14-9-18-23(2,3)12-11-21(30)26(18,20)6/h17-21,30H,1,7-15H2,2-6H3,(H4,27,28,29) |
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InChI Key | YFYZOMDKMZGTIY-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. |
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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 | Sesterterpenoids |
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Direct Parent | Scalarane sesterterpenoids |
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Alternative Parents | |
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Substituents | - Scalarane sesterterpenoid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Guanidine
- Carboximidamide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Alcohol
- 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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