Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 13:19:59 UTC |
---|
Updated at | 2022-09-09 13:20:00 UTC |
---|
NP-MRD ID | NP0285247 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {[13-hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]pentacosa-1(24),4,6,10,18-pentaen-9-yl]oxy}methanimidic acid |
---|
Description | {[13-Hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]Pentacosa-1(24),4,6,10,18-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. {[13-Hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]Pentacosa-1(24),4,6,10,18-pentaen-9-yl]oxy}methanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1CC(C)CC2=C3OCOC3(C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O)C(C)(C)O InChI=1S/C32H46N2O10/c1-17-12-21-26(36)22(15-32(31(5,6)39)28(21)42-16-43-32)34-29(37)18(2)10-9-11-23(40-7)27(44-30(33)38)20(4)14-19(3)25(35)24(13-17)41-8/h9-11,14-15,17,19,23-25,27,35,39H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37) |
---|
Synonyms | Value | Source |
---|
{[13-hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0,]pentacosa-1(24),4,6,10,18-pentaen-9-yl]oxy}methanimidate | Generator | {[13-hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]pentacosa-1(24),4,6,10,18-pentaen-9-yl]oxy}methanimidate | Generator |
|
---|
Chemical Formula | C32H46N2O10 |
---|
Average Mass | 618.7240 Da |
---|
Monoisotopic Mass | 618.31525 Da |
---|
IUPAC Name | 13-hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]pentacosa-1(24),4,6,10,18-pentaen-9-yl carbamate |
---|
Traditional Name | 13-hydroxy-23-(2-hydroxypropan-2-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,25-dioxo-20,22-dioxa-2-azatricyclo[16.6.1.0¹⁹,²³]pentacosa-1(24),4,6,10,18-pentaen-9-yl carbamate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1CC(C)CC2=C3OCOC3(C=C(NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C1O)C2=O)C(C)(C)O |
---|
InChI Identifier | InChI=1S/C32H46N2O10/c1-17-12-21-26(36)22(15-32(31(5,6)39)28(21)42-16-43-32)34-29(37)18(2)10-9-11-23(40-7)27(44-30(33)38)20(4)14-19(3)25(35)24(13-17)41-8/h9-11,14-15,17,19,23-25,27,35,39H,12-13,16H2,1-8H3,(H2,33,38)(H,34,37) |
---|
InChI Key | YKDKEARSLSHDPX-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 | Not Available |
---|
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
- Meta-dioxolane
- Tertiary alcohol
- Vinylogous ester
- Carboxamide group
- Ketone
- Lactam
- Secondary alcohol
- Secondary carboxylic acid amide
- Acetal
- Carboximidic acid derivative
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Imine
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- 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 | |
---|