Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 20:11:25 UTC |
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Updated at | 2022-09-09 20:11:25 UTC |
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NP-MRD ID | NP0289814 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate |
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Description | (10S,18S)-5,12,24-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]Heptacosa-1(24),2(7),3,5,8(27),11,13,15,22,25-decaen-14-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on (10S,18S)-5,12,24-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]Heptacosa-1(24),2(7),3,5,8(27),11,13,15,22,25-decaen-14-yl acetate. |
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Structure | CC(=O)OC1=CC=CC(=C1)[C@]12CC3=CN(CCC4=CC=C(C(OC(C)=O)=C4)C4=CC=C(OC(C)=O)C=C34)[C@H]1CC1=CC(OC(C)=O)=CC(OC(C)=O)=C21 InChI=1S/C42H37NO10/c1-23(44)49-32-8-6-7-31(18-32)42-21-30-22-43(40(42)17-29-16-34(51-25(3)46)20-39(41(29)42)53-27(5)48)14-13-28-9-11-36(38(15-28)52-26(4)47)35-12-10-33(19-37(30)35)50-24(2)45/h6-12,15-16,18-20,22,40H,13-14,17,21H2,1-5H3/t40-,42+/m0/s1 |
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Synonyms | Value | Source |
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(10S,18S)-5,12,24-Tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1,.0,.0,.0,]heptacosa-1(24),2(7),3,5,8(27),11,13,15,22,25-decaen-14-yl acetic acid | Generator |
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Chemical Formula | C42H37NO10 |
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Average Mass | 715.7550 Da |
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Monoisotopic Mass | 715.24175 Da |
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IUPAC Name | (10S,18S)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1^{8,19}.0^{2,7}.0^{10,18}.0^{11,16}]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate |
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Traditional Name | (10S,18S)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1^{8,19}.0^{2,7}.0^{10,18}.0^{11,16}]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=CC=CC(=C1)[C@]12CC3=CN(CCC4=CC=C(C(OC(C)=O)=C4)C4=CC=C(OC(C)=O)C=C34)[C@H]1CC1=CC(OC(C)=O)=CC(OC(C)=O)=C21 |
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InChI Identifier | InChI=1S/C42H37NO10/c1-23(44)49-32-8-6-7-31(18-32)42-21-30-22-43(40(42)17-29-16-34(51-25(3)46)20-39(41(29)42)53-27(5)48)14-13-28-9-11-36(38(15-28)52-26(4)47)35-12-10-33(19-37(30)35)50-24(2)45/h6-12,15-16,18-20,22,40H,13-14,17,21H2,1-5H3/t40-,42+/m0/s1 |
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InChI Key | ARKVXWVJBPDDTA-DUAROTRBSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Phenol ester
- Indane
- Phenoxy compound
- Aralkylamine
- Tetrahydropyridine
- Monocyclic benzene moiety
- Benzenoid
- Amino acid or derivatives
- Carboxylic acid ester
- Tertiary amine
- Tertiary aliphatic amine
- Enamine
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Amine
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen 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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