Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 14:47:45 UTC |
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Updated at | 2022-09-12 14:47:46 UTC |
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NP-MRD ID | NP0329925 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6-{[1-acetyl-2-(acetyloxy)-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetate |
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Description | (6-{[14-Acetyl-13-(acetyloxy)-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-4-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetate belongs to the class of organic compounds known as steroidal glycosides. (6-{[1-acetyl-2-(acetyloxy)-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetate is found in Picrorhiza kurrooa. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton (6-{[14-acetyl-13-(acetyloxy)-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-4-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OCC1OC(OC2CC3C(=CCC4C5(C)CC(OC(C)=O)C(C(C)=O)C5(C)CC(=O)C34C)C(C)(C)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O InChI=1S/C40H54O15/c1-18(41)31-27(50-20(3)43)15-38(9)29-13-12-24-25(40(29,11)30(47)16-39(31,38)10)14-26(35(48)37(24,7)8)54-36-34(53-23(6)46)33(52-22(5)45)32(51-21(4)44)28(55-36)17-49-19(2)42/h12,25-29,31-34,36H,13-17H2,1-11H3 |
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Synonyms | Value | Source |
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(6-{[14-acetyl-13-(acetyloxy)-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-4-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetic acid | Generator | (6-{[14-acetyl-13-(acetyloxy)-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetic acid | Generator |
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Chemical Formula | C40H54O15 |
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Average Mass | 774.8570 Da |
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Monoisotopic Mass | 774.34627 Da |
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IUPAC Name | (6-{[14-acetyl-13-(acetyloxy)-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetate |
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Traditional Name | (6-{[14-acetyl-13-(acetyloxy)-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-4-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl)methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OCC1OC(OC2CC3C(=CCC4C5(C)CC(OC(C)=O)C(C(C)=O)C5(C)CC(=O)C34C)C(C)(C)C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
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InChI Identifier | InChI=1S/C40H54O15/c1-18(41)31-27(50-20(3)43)15-38(9)29-13-12-24-25(40(29,11)30(47)16-39(31,38)10)14-26(35(48)37(24,7)8)54-36-34(53-23(6)46)33(52-22(5)45)32(51-21(4)44)28(55-36)17-49-19(2)42/h12,25-29,31-34,36H,13-17H2,1-11H3 |
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InChI Key | ZOEQHDGEQUYKEE-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
- Steroidal glycoside
- 20-oxosteroid
- Steroid ester
- Diterpenoid
- 3-oxo-delta-5-steroid
- 3-oxosteroid
- 11-oxosteroid
- Oxosteroid
- Delta-5-steroid
- Terpene glycoside
- Pentacarboxylic acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Oxane
- Monosaccharide
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organic oxide
- Carbonyl group
- 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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