Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 06:19:04 UTC |
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Updated at | 2022-09-08 06:19:04 UTC |
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NP-MRD ID | NP0263209 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[7,10-dihydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate |
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Description | 2-{[5,17-Dihydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 2-{[7,10-dihydroxy-1-(3-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate is found in Ornithogalum saundersiae. 2-{[5,17-Dihydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CCC4(C)C3C(O)CC12C)OC1OC(C)C(O)C(OC(C)=O)C1O InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3 |
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Synonyms | Value | Source |
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2-{[5,17-dihydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetic acid | Generator | 2-{[5,17-dihydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetic acid | Generator |
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Chemical Formula | C35H58O9 |
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Average Mass | 622.8400 Da |
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Monoisotopic Mass | 622.40808 Da |
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IUPAC Name | 2-{[5,17-dihydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate |
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Traditional Name | 2-{[5,17-dihydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CCC4(C)C3C(O)CC12C)OC1OC(C)C(O)C(OC(C)=O)C1O |
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InChI Identifier | InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3 |
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InChI Key | HNMGHQRTXRLDDA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid 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 | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Cholesterol
- Cholesterol-skeleton
- Steroidal glycoside
- Cholestane-skeleton
- Trihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- Diterpenoid
- 3-hydroxy-delta-5-steroid
- 11-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Delta-5-steroid
- Terpene glycoside
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organic oxide
- 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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