Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 13:56:29 UTC |
---|
Updated at | 2022-09-06 13:56:29 UTC |
---|
NP-MRD ID | NP0232640 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 8-ethyl-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one |
---|
Description | 8-Ethyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 8-ethyl-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2h-phenanthren-9-one is found in Vellozia compacta and Vellozia declinans. 8-Ethyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCC1=C(C)C=CC2=C1C(=O)CC1C(C)(C)CCCC21C InChI=1S/C20H28O/c1-6-14-13(2)8-9-15-18(14)16(21)12-17-19(3,4)10-7-11-20(15,17)5/h8-9,17H,6-7,10-12H2,1-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H28O |
---|
Average Mass | 284.4430 Da |
---|
Monoisotopic Mass | 284.21402 Da |
---|
IUPAC Name | 8-ethyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-9-one |
---|
Traditional Name | 8-ethyl-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1=C(C)C=CC2=C1C(=O)CC1C(C)(C)CCCC21C |
---|
InChI Identifier | InChI=1S/C20H28O/c1-6-14-13(2)8-9-15-18(14)16(21)12-17-19(3,4)10-7-11-20(15,17)5/h8-9,17H,6-7,10-12H2,1-5H3 |
---|
InChI Key | PSLULZOEJJXWBH-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Cleistanthane diterpenoid
- Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Benzenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|