Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 10:04:10 UTC |
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Updated at | 2022-09-02 10:04:10 UTC |
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NP-MRD ID | NP0153416 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (20e)-7-butyl-11,16,23,24,25-pentahydroxy-10,19,21-trimethyl-15-methylidene-8,13,28,29-tetraoxatetracyclo[22.3.1.1³,⁶.0¹²,¹⁴]nonacos-20-ene-9,18-dione |
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Description | 161505-24-4 Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 161505-24-4. |
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Structure | CCCCC1OC(=O)C(C)C(O)C2OC2C(=C)C(O)CC(=O)C(C)\C=C(C)\CC(O)C2(O)OC(CCC2O)CC2CCC1O2 InChI=1S/C33H52O11/c1-6-7-8-25-26-11-9-21(41-26)15-22-10-12-27(36)33(40,44-22)28(37)14-17(2)13-18(3)23(34)16-24(35)19(4)30-31(43-30)29(38)20(5)32(39)42-25/h13,18,20-22,24-31,35-38,40H,4,6-12,14-16H2,1-3,5H3/b17-13+ |
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Synonyms | Not Available |
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Chemical Formula | C33H52O11 |
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Average Mass | 624.7680 Da |
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Monoisotopic Mass | 624.35096 Da |
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IUPAC Name | (20E)-7-butyl-11,16,23,24,25-pentahydroxy-10,19,21-trimethyl-15-methylidene-8,13,28,29-tetraoxatetracyclo[22.3.1.1^{3,6}.0^{12,14}]nonacos-20-ene-9,18-dione |
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Traditional Name | (20E)-7-butyl-11,16,23,24,25-pentahydroxy-10,19,21-trimethyl-15-methylidene-8,13,28,29-tetraoxatetracyclo[22.3.1.1^{3,6}.0^{12,14}]nonacos-20-ene-9,18-dione |
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CAS Registry Number | Not Available |
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SMILES | CCCCC1OC(=O)C(C)C(O)C2OC2C(=C)C(O)CC(=O)C(C)\C=C(C)\CC(O)C2(O)OC(CCC2O)CC2CCC1O2 |
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InChI Identifier | InChI=1S/C33H52O11/c1-6-7-8-25-26-11-9-21(41-26)15-22-10-12-27(36)33(40,44-22)28(37)14-17(2)13-18(3)23(34)16-24(35)19(4)30-31(43-30)29(38)20(5)32(39)42-25/h13,18,20-22,24-31,35-38,40H,4,6-12,14-16H2,1-3,5H3/b17-13+ |
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InChI Key | OWAAUUZIPTZSRG-GHRIWEEISA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Not Available |
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Direct Parent | Macrolides and analogues |
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Alternative Parents | |
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Substituents | - Macrolide
- Oxane
- Oxolane
- Carboxylic acid ester
- Hemiacetal
- Ketone
- Lactone
- Cyclic ketone
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Alcohol
- 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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