Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 22:53:37 UTC |
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Updated at | 2022-09-06 22:53:37 UTC |
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NP-MRD ID | NP0239320 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-{5-[({5-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyoxan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol |
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Description | 14-{5-[({5-[(3,5-Dihydroxy-4-methoxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyoxan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12,13-hexol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 1-{5-[({5-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyoxan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol is found in Fromia milleporella. 14-{5-[({5-[(3,5-Dihydroxy-4-methoxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyoxan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12,13-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C(O)COC(OC2COC(OCC(C=CC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)CC43O)C(C)C)C(O)C2OC)C1O InChI=1S/C40H68O15/c1-18(2)20(15-52-36-32(48)34(51-7)24(17-54-36)55-37-31(47)33(50-6)23(43)16-53-37)9-8-19(3)26-29(45)30(46)35-39(26,5)13-11-25-38(4)12-10-21(41)28(44)27(38)22(42)14-40(25,35)49/h8-9,18-37,41-49H,10-17H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C40H68O15 |
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Average Mass | 788.9690 Da |
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Monoisotopic Mass | 788.45582 Da |
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IUPAC Name | 14-{5-[({5-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyoxan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol |
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Traditional Name | 14-{5-[({5-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-3-hydroxy-4-methoxyoxan-2-yl}oxy)methyl]-6-methylhept-3-en-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol |
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CAS Registry Number | Not Available |
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SMILES | COC1C(O)COC(OC2COC(OCC(C=CC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)CC43O)C(C)C)C(O)C2OC)C1O |
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InChI Identifier | InChI=1S/C40H68O15/c1-18(2)20(15-52-36-32(48)34(51-7)24(17-54-36)55-37-31(47)33(50-6)23(43)16-53-37)9-8-19(3)26-29(45)30(46)35-39(26,5)13-11-25-38(4)12-10-21(41)28(44)27(38)22(42)14-40(25,35)49/h8-9,18-37,41-49H,10-17H2,1-7H3 |
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InChI Key | DKERNOQUVMYSHR-UHFFFAOYSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Ergostane steroids |
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Direct Parent | Ergosterols and derivatives |
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Alternative Parents | |
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Substituents | - Ergosterol-skeleton
- Steroidal glycoside
- 3-hydroxysteroid
- 4-hydroxysteroid
- 6-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- 16-hydroxysteroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Ether
- Polyol
- Oxacycle
- Dialkyl ether
- Organoheterocyclic compound
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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