| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:24:43 UTC |
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| Updated at | 2022-09-12 15:24:43 UTC |
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| NP-MRD ID | NP0330247 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | {5-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-2-isopropylhexan-2-yl}oxysulfonic acid |
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| Description | ({5-[5-({3-[(4-Aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-1-hydroxy-2-(propan-2-yl)hexan-2-yl}oxy)sulfonic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. {5-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-2-isopropylhexan-2-yl}oxysulfonic acid is found in Squalus acanthias. Based on a literature review very few articles have been published on ({5-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-1-hydroxy-2-(propan-2-yl)hexan-2-yl}oxy)sulfonic acid. |
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| Structure | CC(C)C(CO)(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O InChI=1S/C35H67N3O6S/c1-24(2)35(23-39,44-45(41,42)43)16-11-25(3)28-9-10-29-32-30(13-15-34(28,29)5)33(4)14-12-27(21-26(33)22-31(32)40)38-20-8-19-37-18-7-6-17-36/h24-32,37-40H,6-23,36H2,1-5H3,(H,41,42,43) |
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| Synonyms | | Value | Source |
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| ({5-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxy-2-(propan-2-yl)hexan-2-yl}oxy)sulfonate | Generator | | ({5-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxy-2-(propan-2-yl)hexan-2-yl}oxy)sulphonate | Generator | | ({5-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-1-hydroxy-2-(propan-2-yl)hexan-2-yl}oxy)sulphonic acid | Generator |
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| Chemical Formula | C35H67N3O6S |
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| Average Mass | 658.0000 Da |
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| Monoisotopic Mass | 657.47506 Da |
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| IUPAC Name | ({5-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxy-2-(propan-2-yl)hexan-2-yl}oxy)sulfonic acid |
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| Traditional Name | {5-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-1-hydroxy-2-isopropylhexan-2-yl}oxysulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(CO)(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN)OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C35H67N3O6S/c1-24(2)35(23-39,44-45(41,42)43)16-11-25(3)28-9-10-29-32-30(13-15-34(28,29)5)33(4)14-12-27(21-26(33)22-31(32)40)38-20-8-19-37-18-7-6-17-36/h24-32,37-40H,6-23,36H2,1-5H3,(H,41,42,43) |
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| InChI Key | IEUWYWHDEYHTQL-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 ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. |
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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 | Ergostane steroids |
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| Alternative Parents | |
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| Substituents | - Ergostane-skeleton
- 25-hydroxysteroid
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- Sulfated steroid skeleton
- Pregnane-type alkaloid
- Steroidal alkaloid
- Hydroxysteroid
- 7-hydroxysteroid
- Azasteroid
- Alkaloid or derivatives
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Cyclic alcohol
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organonitrogen compound
- Primary aliphatic amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organic oxygen compound
- Primary alcohol
- Primary amine
- Amine
- 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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