Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 01:51:59 UTC |
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Updated at | 2022-09-10 01:51:59 UTC |
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NP-MRD ID | NP0293715 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (5r,8s,9s,10s,11s,13r,14s,15r,16e,18e)-11-ethyl-2,20,27-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁵.0⁸,¹⁴.0⁹,¹³]octacosa-1,3,6,16,18,20,26-heptaen-28-one |
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Description | (5R,8S,9S,10S,11S,13R,14S,15R,16E,18E)-11-ethyl-2,20,27-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁵.0⁸,¹⁴.0⁹,¹³]Octacosa-1,3,6,16,18,20,26-heptaen-28-one belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. (5r,8s,9s,10s,11s,13r,14s,15r,16e,18e)-11-ethyl-2,20,27-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁵.0⁸,¹⁴.0⁹,¹³]octacosa-1,3,6,16,18,20,26-heptaen-28-one is found in Streptomyces griseus. Based on a literature review very few articles have been published on (5R,8S,9S,10S,11S,13R,14S,15R,16E,18E)-11-ethyl-2,20,27-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0⁵,¹⁵.0⁸,¹⁴.0⁹,¹³]Octacosa-1,3,6,16,18,20,26-heptaen-28-one. |
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Structure | CC[C@H]1C[C@@H]2[C@@H]([C@@H]3C=C[C@@H]4C=CC(O)=C5C(O)=NC(CCCN=C(O)\C=C\C=C\[C@H]4[C@H]23)C5=O)[C@H]1C InChI=1S/C29H36N2O4/c1-3-17-15-21-25(16(17)2)20-12-10-18-11-13-23(32)27-28(34)22(31-29(27)35)8-6-14-30-24(33)9-5-4-7-19(18)26(20)21/h4-5,7,9-13,16-22,25-26,32H,3,6,8,14-15H2,1-2H3,(H,30,33)(H,31,35)/b7-4+,9-5+,13-11?,27-23?/t16-,17-,18+,19+,20-,21+,22?,25+,26-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H36N2O4 |
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Average Mass | 476.6170 Da |
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Monoisotopic Mass | 476.26751 Da |
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IUPAC Name | (5R,8S,9S,10S,11S,13R,14S,15R,16E,18E)-11-ethyl-2,20,27-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,15}.0^{8,14}.0^{9,13}]octacosa-1,3,6,16,18,20,26-heptaen-28-one |
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Traditional Name | (5R,8S,9S,10S,11S,13R,14S,15R,16E,18E)-11-ethyl-2,20,27-trihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.0^{5,15}.0^{8,14}.0^{9,13}]octacosa-1,3,6,16,18,20,26-heptaen-28-one |
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CAS Registry Number | Not Available |
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SMILES | CC[C@H]1C[C@@H]2[C@@H]([C@@H]3C=C[C@@H]4C=CC(O)=C5C(O)=NC(CCCN=C(O)\C=C\C=C\[C@H]4[C@H]23)C5=O)[C@H]1C |
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InChI Identifier | InChI=1S/C29H36N2O4/c1-3-17-15-21-25(16(17)2)20-12-10-18-11-13-23(32)27-28(34)22(31-29(27)35)8-6-14-30-24(33)9-5-4-7-19(18)26(20)21/h4-5,7,9-13,16-22,25-26,32H,3,6,8,14-15H2,1-2H3,(H,30,33)(H,31,35)/b7-4+,9-5+,13-11?,27-23?/t16-,17-,18+,19+,20-,21+,22?,25+,26-/m0/s1 |
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InChI Key | BIOWYFXUBBMGKM-LXTLZQNZSA-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 monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monoterpenoids |
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Alternative Parents | |
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Substituents | - Monoterpenoid
- Vinylogous acid
- Cyclic carboximidic acid
- Pyrroline
- Ketone
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Enol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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