Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 10:12:01 UTC |
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Updated at | 2022-09-07 10:12:01 UTC |
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NP-MRD ID | NP0248084 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7',9'-dihydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6',10',14',16'-pentamethyl-6-(sec-butyl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one |
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Description | 6-(Butan-2-yl)-7',9'-dihydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]Tricosane]-5',10',12',16'-tetraen-3'-one 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. 7',9'-dihydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6',10',14',16'-pentamethyl-6-(sec-butyl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one is found in Streptomyces avermitilis. 6-(Butan-2-yl)-7',9'-dihydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]Tricosane]-5',10',12',16'-tetraen-3'-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(O)C(C)O4)C(C)C=CC=C(C)C4(O)CC(O)C(C)=CC4C(=O)O3)O2)C=CC1C InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3 |
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Synonyms | Not Available |
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Chemical Formula | C41H62O10 |
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Average Mass | 714.9370 Da |
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Monoisotopic Mass | 714.43430 Da |
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IUPAC Name | 6-(butan-2-yl)-7',9'-dihydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one |
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Traditional Name | 7',9'-dihydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-5,6',10',14',16'-pentamethyl-6-(sec-butyl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0⁴,⁹]tricosane]-5',10',12',16'-tetraen-3'-one |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1OC2(CC3CC(CC=C(C)C(OC4CC(OC)C(O)C(C)O4)C(C)C=CC=C(C)C4(O)CC(O)C(C)=CC4C(=O)O3)O2)C=CC1C |
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InChI Identifier | InChI=1S/C41H62O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-38,42-43,45H,10,15,19-22H2,1-9H3 |
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InChI Key | FNONCEYEEZGWOE-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 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
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Monosaccharide
- Oxane
- Pyran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- 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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