| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 01:00:32 UTC |
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| Updated at | 2022-09-12 01:00:32 UTC |
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| NP-MRD ID | NP0322308 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1⁴,²⁹.1⁷,¹⁰.0³,⁸.0²¹,²³]dotriaconta-1(29),3(8),4,6,12,27-hexaen-16-yl acetate |
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| Description | 5,14,18,20,27-Pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1⁴,²⁹.1⁷,¹⁰.0³,⁸.0²¹,²³]Dotriaconta-1(29),3,5,7,12,27-hexaen-16-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1⁴,²⁹.1⁷,¹⁰.0³,⁸.0²¹,²³]Dotriaconta-1(29),3,5,7,12,27-hexaen-16-yl acetate. |
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| Structure | CC1C(O)C=COC2(C)OC3=C(C)C(O)=C4C(=O)C5=C(OC(C)(CC(=O)C6CC6C(O)C(C)C(O)C(C)C1OC(C)=O)C(O)=N5)C(=O)C4=C3C2=O InChI=1S/C36H41NO14/c1-12-19(39)8-9-48-36(7)33(46)23-21-22(27(43)15(4)31(23)51-36)28(44)24-32(29(21)45)50-35(6,34(47)37-24)11-20(40)17-10-18(17)26(42)13(2)25(41)14(3)30(12)49-16(5)38/h8-9,12-14,17-19,25-26,30,39,41-43H,10-11H2,1-7H3,(H,37,47) |
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| Synonyms | | Value | Source |
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| 5,14,18,20,27-Pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1,.1,.0,.0,]dotriaconta-1(29),3,5,7,12,27-hexaen-16-yl acetic acid | Generator |
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| Chemical Formula | C36H41NO14 |
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| Average Mass | 711.7170 Da |
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| Monoisotopic Mass | 711.25271 Da |
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| IUPAC Name | 5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1^{4,29}.1^{7,10}.0^{3,8}.0^{21,23}]dotriaconta-1(29),3(8),4,6,12,27-hexaen-16-yl acetate |
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| Traditional Name | 5,14,18,20,27-pentahydroxy-6,10,15,17,19,26-hexamethyl-2,9,24,31-tetraoxo-11,30,32-trioxa-28-azahexacyclo[24.3.1.1^{4,29}.1^{7,10}.0^{3,8}.0^{21,23}]dotriaconta-1(29),3(8),4,6,12,27-hexaen-16-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1C(O)C=COC2(C)OC3=C(C)C(O)=C4C(=O)C5=C(OC(C)(CC(=O)C6CC6C(O)C(C)C(O)C(C)C1OC(C)=O)C(O)=N5)C(=O)C4=C3C2=O |
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| InChI Identifier | InChI=1S/C36H41NO14/c1-12-19(39)8-9-48-36(7)33(46)23-21-22(27(43)15(4)31(23)51-36)28(44)24-32(29(21)45)50-35(6,34(47)37-24)11-20(40)17-10-18(17)26(42)13(2)25(41)14(3)30(12)49-16(5)38/h8-9,12-14,17-19,25-26,30,39,41-43H,10-11H2,1-7H3,(H,37,47) |
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| InChI Key | NORLKLDEVPMKTN-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Naphthofurans |
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| Sub Class | Not Available |
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| Direct Parent | Naphthofurans |
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| Alternative Parents | |
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| Substituents | - Naphthofuran
- Naphthoquinone
- Naphthalene
- Benzofuran
- Coumaran
- Quinone
- Aryl alkyl ketone
- Aryl ketone
- Ketal
- Para-oxazine
- Benzenoid
- Vinylogous ester
- Vinylogous acid
- Cyclic carboximidic acid
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Organic 1,3-dipolar compound
- Oxacycle
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- Alcohol
- Organopnictogen compound
- Organic oxide
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- 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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