Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:26:47 UTC |
---|
Updated at | 2022-09-09 22:26:47 UTC |
---|
NP-MRD ID | NP0291378 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 10-(acetyloxy)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate |
---|
Description | 10-(Acetyloxy)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 10-(acetyloxy)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate. |
---|
Structure | CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)OC(C)(CC(O)C23)C=C)C1(C)C InChI=1S/C27H40O7/c1-10-15(3)23(31)33-20-13-21(32-16(4)28)26(8)18(24(20,5)6)12-19(30)27(9)22(26)17(29)14-25(7,11-2)34-27/h10-11,17-18,20-22,29H,2,12-14H2,1,3-9H3 |
---|
Synonyms | Value | Source |
---|
10-(Acetyloxy)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoic acid | Generator |
|
---|
Chemical Formula | C27H40O7 |
---|
Average Mass | 476.6100 Da |
---|
Monoisotopic Mass | 476.27740 Da |
---|
IUPAC Name | 10-(acetyloxy)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate |
---|
Traditional Name | 10-(acetyloxy)-3-ethenyl-1-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-octahydronaphtho[2,1-b]pyran-8-yl 2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)OC(C)(CC(O)C23)C=C)C1(C)C |
---|
InChI Identifier | InChI=1S/C27H40O7/c1-10-15(3)23(31)33-20-13-21(32-16(4)28)26(8)18(24(20,5)6)12-19(30)27(9)22(26)17(29)14-25(7,11-2)34-27/h10-11,17-18,20-22,29H,2,12-14H2,1,3-9H3 |
---|
InChI Key | LXCIVWVXYCPNGJ-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 triterpenoids. These are terpene molecules containing six isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Triterpenoids |
---|
Direct Parent | Triterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Naphthopyran
- Naphthalene
- Fatty acid ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- Oxane
- Pyran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Ketone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | |
---|