Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 14:25:33 UTC |
---|
Updated at | 2022-09-04 14:25:33 UTC |
---|
NP-MRD ID | NP0196346 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 8-methyldeca-2,4,6-trienoate |
---|
Description | 10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 8-methyldeca-2,4,6-trienoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 8-methyldeca-2,4,6-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCC(C)C=CC=CC=CC(=O)OC1CCC2(C)C(CCC3(C)C(CC4=C(O)C(C)=C(C)OC4=O)C(=C)C(O)CC23)OC1(C)C InChI=1S/C38H54O7/c1-10-23(2)15-13-11-12-14-16-33(40)44-31-17-20-38(9)30-22-29(39)25(4)28(21-27-34(41)24(3)26(5)43-35(27)42)37(30,8)19-18-32(38)45-36(31,6)7/h11-16,23,28-32,39,41H,4,10,17-22H2,1-3,5-9H3 |
---|
Synonyms | Value | Source |
---|
10-Hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 8-methyldeca-2,4,6-trienoic acid | Generator |
|
---|
Chemical Formula | C38H54O7 |
---|
Average Mass | 622.8430 Da |
---|
Monoisotopic Mass | 622.38695 Da |
---|
IUPAC Name | 10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxo-2H-pyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-tetradecahydronaphtho[2,1-b]oxepin-3-yl 8-methyldeca-2,4,6-trienoate |
---|
Traditional Name | 10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-decahydronaphtho[2,1-b]oxepin-3-yl 8-methyldeca-2,4,6-trienoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC(C)C=CC=CC=CC(=O)OC1CCC2(C)C(CCC3(C)C(CC4=C(O)C(C)=C(C)OC4=O)C(=C)C(O)CC23)OC1(C)C |
---|
InChI Identifier | InChI=1S/C38H54O7/c1-10-23(2)15-13-11-12-14-16-33(40)44-31-17-20-38(9)30-22-29(39)25(4)28(21-27-34(41)24(3)26(5)43-35(27)42)37(30,8)19-18-32(38)45-36(31,6)7/h11-16,23,28-32,39,41H,4,10,17-22H2,1-3,5-9H3 |
---|
InChI Key | NPVINQWQGDQAJA-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 oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Oxepanes |
---|
Sub Class | Not Available |
---|
Direct Parent | Oxepanes |
---|
Alternative Parents | |
---|
Substituents | - Fatty acid ester
- Oxepane
- Pyranone
- Pyran
- Fatty acyl
- Cyclic alcohol
- Heteroaromatic compound
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous acid
- Lactone
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- 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 | |
---|