| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-07 02:56:28 UTC |
|---|
| Updated at | 2022-09-07 02:56:28 UTC |
|---|
| NP-MRD ID | NP0242591 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (10r,11r,12z,17z,19z,21s,23r)-14,21,23-trihydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8-dione |
|---|
| Description | (10R,11R,12Z,17Z,19Z,21S,23R)-14,21,23-trihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]Octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8-dione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. (10r,11r,12z,17z,19z,21s,23r)-14,21,23-trihydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8-dione is found in Streptomyces virginiae. Based on a literature review very few articles have been published on (10R,11R,12Z,17Z,19Z,21S,23R)-14,21,23-trihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0³,⁷]Octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8-dione. |
|---|
| Structure | CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)C2=COC(C[C@H](O)C[C@H](O)\C=C(\C)/C=C\CN=C(O)\C=C/[C@H]1C)=N2 InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-21,26,32-33H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,21-,26-/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C28H37N3O7 |
|---|
| Average Mass | 527.6180 Da |
|---|
| Monoisotopic Mass | 527.26315 Da |
|---|
| IUPAC Name | (10R,11R,12Z,17Z,19Z,21S,23R)-14,21,23-trihydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8-dione |
|---|
| Traditional Name | (10R,11R,12Z,17Z,19Z,21S,23R)-14,21,23-trihydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,14,17,19,25(28)-heptaene-2,8-dione |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)C2=COC(C[C@H](O)C[C@H](O)\C=C(\C)/C=C\CN=C(O)\C=C/[C@H]1C)=N2 |
|---|
| InChI Identifier | InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-21,26,32-33H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,21-,26-/m1/s1 |
|---|
| InChI Key | POYSSLVLYAFLLJ-XLEHPGHPSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Macrolide lactams |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Macrolide lactams |
|---|
| Alternative Parents | |
|---|
| Substituents | - Macrolide lactam
- Macrolactam
- Alpha-amino acid or derivatives
- 2-heteroaryl carboxamide
- Azole
- Heteroaromatic compound
- Oxazole
- Pyrroline
- Tertiary carboxylic acid amide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Secondary alcohol
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|