Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 08:57:39 UTC |
---|
Updated at | 2022-09-12 08:57:39 UTC |
---|
NP-MRD ID | NP0326908 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoate |
---|
Description | Methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2h,3h,4h,5h,5ah,7h,8h,9h-cyclopenta[a]naphthalen-6-yl]propanoate is found in Aglaia argentea. Methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)CC(OC(C)=O)C1(C)C(CC(OC(C)=O)C2(C)C1CCC1(C)C(CC=C21)C1COC(C1)C=C(C)C)C(C)=C InChI=1S/C35H52O7/c1-20(2)15-25-16-24(19-40-25)26-11-12-28-33(26,7)14-13-29-34(8,31(42-23(6)37)18-32(38)39-10)27(21(3)4)17-30(35(28,29)9)41-22(5)36/h12,15,24-27,29-31H,3,11,13-14,16-19H2,1-2,4-10H3 |
---|
Synonyms | Value | Source |
---|
Methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2H,3H,3ah,4H,5H,5ah,6H,7H,8H,9H,9ah-cyclopenta[a]naphthalen-6-yl]propanoic acid | Generator |
|
---|
Chemical Formula | C35H52O7 |
---|
Average Mass | 584.7940 Da |
---|
Monoisotopic Mass | 584.37130 Da |
---|
IUPAC Name | methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-6-yl]propanoate |
---|
Traditional Name | methyl 3-(acetyloxy)-3-[9-(acetyloxy)-3a,6,9a-trimethyl-3-[5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7-(prop-1-en-2-yl)-2H,3H,4H,5H,5aH,7H,8H,9H-cyclopenta[a]naphthalen-6-yl]propanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)CC(OC(C)=O)C1(C)C(CC(OC(C)=O)C2(C)C1CCC1(C)C(CC=C21)C1COC(C1)C=C(C)C)C(C)=C |
---|
InChI Identifier | InChI=1S/C35H52O7/c1-20(2)15-25-16-24(19-40-25)26-11-12-28-33(26,7)14-13-29-34(8,31(42-23(6)37)18-32(38)39-10)27(21(3)4)17-30(35(28,29)9)41-22(5)36/h12,15,24-27,29-31H,3,11,13-14,16-19H2,1-2,4-10H3 |
---|
InChI Key | WJXAEEQTNHXVKD-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Tetrahydrofuran
- Methyl ester
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- 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 | |
---|