Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 11:54:45 UTC |
---|
Updated at | 2022-09-09 11:54:45 UTC |
---|
NP-MRD ID | NP0284282 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 4,4a,6b,8a,11,11,12b,14a-octamethyl-hexadecahydropicen-1-ol |
---|
Description | 4,4A,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-1-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4a,6b,8a,11,11,12b,14a-octamethyl-hexadecahydropicen-1-ol is found in Leptosphaeria maculans. 4,4A,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1CCC(O)C2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C InChI=1S/C30H52O/c1-20-9-10-21(31)24-27(20,5)12-11-22-28(24,6)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-24,31H,9-19H2,1-8H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C30H52O |
---|
Average Mass | 428.7450 Da |
---|
Monoisotopic Mass | 428.40182 Da |
---|
IUPAC Name | 4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-1-ol |
---|
Traditional Name | 4,4a,6b,8a,11,11,12b,14a-octamethyl-hexadecahydropicen-1-ol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1CCC(O)C2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C |
---|
InChI Identifier | InChI=1S/C30H52O/c1-20-9-10-21(31)24-27(20,5)12-11-22-28(24,6)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-24,31H,9-19H2,1-8H3 |
---|
InChI Key | IGDXQFIAOCIECM-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 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
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
---|