Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 13:28:14 UTC |
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Updated at | 2022-09-12 13:28:14 UTC |
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NP-MRD ID | NP0329248 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate |
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Description | 3,9,23-Trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacosan-22-yl acetate belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate is found in Cotyledon orbiculata and Tylecodon grandiflorus. 3,9,23-Trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacosan-22-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CC(OC(C)=O)C2(O)OC3CC4(C)C(CC5OC55C4C(O)C(=O)C4(C)C(CCC54O)C4=COC(=O)C=C4)CC3OC2O1 InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3 |
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Synonyms | Value | Source |
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3,9,23-Trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl acetic acid | Generator | 3,9,23-Trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetic acid | Generator |
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Chemical Formula | C32H40O12 |
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Average Mass | 616.6600 Da |
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Monoisotopic Mass | 616.25198 Da |
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IUPAC Name | 3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(2-oxo-2H-pyran-5-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate |
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Traditional Name | 3,9,23-trihydroxy-1,5,20-trimethyl-4-oxo-6-(6-oxopyran-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosan-22-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CC(OC(C)=O)C2(O)OC3CC4(C)C(CC5OC55C4C(O)C(=O)C4(C)C(CCC54O)C4=COC(=O)C=C4)CC3OC2O1 |
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InChI Identifier | InChI=1S/C32H40O12/c1-14-9-22(41-15(2)33)32(38)27(40-14)42-19-10-17-11-21-31(44-21)25(28(17,3)12-20(19)43-32)24(35)26(36)29(4)18(7-8-30(29,31)37)16-5-6-23(34)39-13-16/h5-6,13-14,17-22,24-25,27,35,37-38H,7-12H2,1-4H3 |
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InChI Key | SAZZQCDDXVHODK-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 bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. |
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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 | Steroid lactones |
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Direct Parent | Bufanolides and derivatives |
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Alternative Parents | |
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Substituents | - Bufanolide-skeleton
- Oxepane
- Pyranone
- Para-dioxane
- Oxane
- Pyran
- Cyclic alcohol
- Heteroaromatic compound
- Tertiary alcohol
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- 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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