Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 15:35:36 UTC |
---|
Updated at | 2022-09-09 15:35:36 UTC |
---|
NP-MRD ID | NP0286824 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
Description | {[3,13-Dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]Docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]Docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid. |
---|
Structure | COC1CC(C)CC2=C(OC)C(=O)C(SC)=C(N=C(O)C(C)=CCCC(OC)C(OC(O)=N)C(C)=CC(C)C1O)C2=O InChI=1S/C30H44N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h10,14-15,17,20-21,23,26,33H,9,11-13H2,1-8H3,(H2,31,37)(H,32,36) |
---|
Synonyms | Value | Source |
---|
{[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidate | Generator | {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulphanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidate | Generator | {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulphanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid | Generator |
|
---|
Chemical Formula | C30H44N2O9S |
---|
Average Mass | 608.7500 Da |
---|
Monoisotopic Mass | 608.27675 Da |
---|
IUPAC Name | {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
Traditional Name | {[3,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-(methylsulfanyl)-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1CC(C)CC2=C(OC)C(=O)C(SC)=C(N=C(O)C(C)=CCCC(OC)C(OC(O)=N)C(C)=CC(C)C1O)C2=O |
---|
InChI Identifier | InChI=1S/C30H44N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h10,14-15,17,20-21,23,26,33H,9,11-13H2,1-8H3,(H2,31,37)(H,32,36) |
---|
InChI Key | BDIJKIUDWJLNEF-UHFFFAOYSA-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 macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Macrolactams |
---|
Sub Class | Not Available |
---|
Direct Parent | Macrolactams |
---|
Alternative Parents | |
---|
Substituents | - Macrolactam
- Vinylogous thioester
- Vinylogous ester
- Vinylogous amide
- Carboxamide group
- Ketone
- Lactam
- Secondary alcohol
- Secondary carboxylic acid amide
- Thioenolether
- Cyclic ketone
- Carboximidic acid derivative
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Imine
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|