Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-05 13:27:34 UTC |
---|
Updated at | 2022-09-05 13:27:34 UTC |
---|
NP-MRD ID | NP0214221 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3r,3as,6r,6as,10r,11s,12r,15ar)-3-benzyl-6-hydroperoxy-1,11-dihydroxy-4,5,10,12-tetramethyl-3h,3ah,6h,6ah,9h,10h,11h,12h-cycloundeca[d]isoindol-15-one |
---|
Description | (11)-Cytochalasa-5,13,19-triene-l,21-dione-7-hydroperoxy-17-hydroxy-16,18-dimethyl-10-phenyl-(5Z*,7S*,13E,16S*,17R*,18S*,19E) belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on (11)-Cytochalasa-5,13,19-triene-l,21-dione-7-hydroperoxy-17-hydroxy-16,18-dimethyl-10-phenyl-(5Z*,7S*,13E,16S*,17R*,18S*,19E). |
---|
Structure | C[C@@H]1C\C=C\[C@@H]2[C@@H](OO)C(C)=C(C)[C@@H]3[C@@H](CC4=CC=CC=C4)N=C(O)[C@]23C(=O)\C=C\[C@@H](C)[C@H]1O InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(34-33)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(32)28(21,24)23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31,33H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C28H35NO5 |
---|
Average Mass | 465.5900 Da |
---|
Monoisotopic Mass | 465.25152 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1C\C=C\[C@@H]2[C@@H](OO)C(C)=C(C)[C@@H]3[C@@H](CC4=CC=CC=C4)N=C(O)[C@]23C(=O)\C=C\[C@@H](C)[C@H]1O |
---|
InChI Identifier | InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(34-33)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(32)28(21,24)23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31,33H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m1/s1 |
---|
InChI Key | YZMKUCUMIIGSIT-BPPJWCPBSA-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Isoindoles and derivatives |
---|
Sub Class | Isoindolines |
---|
Direct Parent | Isoindolones |
---|
Alternative Parents | |
---|
Substituents | - Isoindolone
- Isoindole
- Monocyclic benzene moiety
- Benzenoid
- Pyrroline
- Cyclic carboximidic acid
- Ketone
- Hydroperoxide
- Secondary alcohol
- Propargyl-type 1,3-dipolar organic compound
- Peroxol
- Alkyl hydroperoxide
- Organic 1,3-dipolar compound
- Azacycle
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
---|