Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 07:40:24 UTC |
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Updated at | 2022-09-06 07:40:24 UTC |
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NP-MRD ID | NP0228132 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {1-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid |
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Description | {14-[5-(Furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl}oxidanesulfonic acid belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. Based on a literature review very few articles have been published on {14-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl}oxidanesulfonic acid. |
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Structure | CC(CCC(C)C1=COC=C1)C1CCC2(C)C3CC(OS(O)(=O)=O)C4C(O)C(OS(O)(=O)=O)C(CC4(C)C3=CCC12C)OS(O)(=O)=O InChI=1S/C30H46O14S3/c1-17(19-10-13-41-16-19)6-7-18(2)20-8-11-30(5)22-14-23(42-45(32,33)34)25-26(31)27(44-47(38,39)40)24(43-46(35,36)37)15-28(25,3)21(22)9-12-29(20,30)4/h9-10,13,16-18,20,22-27,31H,6-8,11-12,14-15H2,1-5H3,(H,32,33,34)(H,35,36,37)(H,38,39,40) |
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Synonyms | Value | Source |
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{14-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl}oxidanesulfonate | Generator | {14-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl}oxidanesulphonate | Generator | {14-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl}oxidanesulphonic acid | Generator |
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Chemical Formula | C30H46O14S3 |
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Average Mass | 726.8600 Da |
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Monoisotopic Mass | 726.20497 Da |
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IUPAC Name | {14-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl}oxidanesulfonic acid |
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Traditional Name | {14-[5-(furan-3-yl)hexan-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(C)C1=COC=C1)C1CCC2(C)C3CC(OS(O)(=O)=O)C4C(O)C(OS(O)(=O)=O)C(CC4(C)C3=CCC12C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C30H46O14S3/c1-17(19-10-13-41-16-19)6-7-18(2)20-8-11-30(5)22-14-23(42-45(32,33)34)25-26(31)27(44-47(38,39)40)24(43-46(35,36)37)15-28(25,3)21(22)9-12-29(20,30)4/h9-10,13,16-18,20,22-27,31H,6-8,11-12,14-15H2,1-5H3,(H,32,33,34)(H,35,36,37)(H,38,39,40) |
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InChI Key | VBJAXYUZSQSFTC-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 hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. |
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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 | Hydroxysteroids |
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Direct Parent | Hydroxysteroids |
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Alternative Parents | |
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Substituents | - Sulfated steroid skeleton
- 4-hydroxysteroid
- Hydroxysteroid
- Sesquiterpenoid
- Pinguisane sesquiterpenoid
- Cyclitol or derivatives
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Heteroaromatic compound
- Cyclic alcohol
- Furan
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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