Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:37:23 UTC |
---|
Updated at | 2022-09-09 22:37:23 UTC |
---|
NP-MRD ID | NP0291503 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-decahydrophenanthren-4-yl acetate |
---|
Description | 3-(Acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-tetradecahydrophenanthren-4-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 3-(acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-decahydrophenanthren-4-yl acetate is found in Osteospermum subulatum and Ozothamnus diosmifolius. 3-(Acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-tetradecahydrophenanthren-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(=O)OC1C(OC(C)=O)C(C)(CC2(O)CCC3C(C)(C)CCCC3(C)C12)C=C InChI=1S/C24H38O5/c1-8-22(6)14-24(27)13-10-17-21(4,5)11-9-12-23(17,7)19(24)18(28-15(2)25)20(22)29-16(3)26/h8,17-20,27H,1,9-14H2,2-7H3 |
---|
Synonyms | Value | Source |
---|
3-(Acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-tetradecahydrophenanthren-4-yl acetic acid | Generator |
|
---|
Chemical Formula | C24H38O5 |
---|
Average Mass | 406.5630 Da |
---|
Monoisotopic Mass | 406.27192 Da |
---|
IUPAC Name | 4-(acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-tetradecahydrophenanthren-3-yl acetate |
---|
Traditional Name | 4-(acetyloxy)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-decahydrophenanthren-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC1C(OC(C)=O)C(C)(CC2(O)CCC3C(C)(C)CCCC3(C)C12)C=C |
---|
InChI Identifier | InChI=1S/C24H38O5/c1-8-22(6)14-24(27)13-10-17-21(4,5)11-9-12-23(17,7)19(24)18(28-15(2)25)20(22)29-16(3)26/h8,17-20,27H,1,9-14H2,2-7H3 |
---|
InChI Key | NBNQZOYMSZEVNS-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 | - Diterpenoid
- Pimarane diterpenoid
- Hydrophenanthrene
- Phenanthrene
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|