Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 00:01:05 UTC |
---|
Updated at | 2022-09-12 00:01:05 UTC |
---|
NP-MRD ID | NP0321681 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 5-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-octahydrophenanthro[1,2-c]pyran-2-carboxylate |
---|
Description | Methyl 18-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadecane-5-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. methyl 5-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-octahydrophenanthro[1,2-c]pyran-2-carboxylate is found in Penicillium simplicissimum. Methyl 18-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadecane-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C1(C)OC(=O)C2C3(C)C(CC4C(C)(C)C(=O)CCC4(C)C3CC(=C)C2(C)C1=O)OC(C)=O InChI=1S/C28H38O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)16(25)13-19(35-15(2)29)27(17,7)20-21(31)36-28(8,23(33)34-9)22(32)26(14,20)6/h16-17,19-20H,1,10-13H2,2-9H3 |
---|
Synonyms | Value | Source |
---|
Methyl 18-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0,.0,]octadecane-5-carboxylic acid | Generator | Methyl 18-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadecane-5-carboxylic acid | Generator |
|
---|
Chemical Formula | C28H38O8 |
---|
Average Mass | 502.6040 Da |
---|
Monoisotopic Mass | 502.25667 Da |
---|
IUPAC Name | methyl 18-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadecane-5-carboxylate |
---|
Traditional Name | methyl 18-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadecane-5-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1(C)OC(=O)C2C3(C)C(CC4C(C)(C)C(=O)CCC4(C)C3CC(=C)C2(C)C1=O)OC(C)=O |
---|
InChI Identifier | InChI=1S/C28H38O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)16(25)13-19(35-15(2)29)27(17,7)20-21(31)36-28(8,23(33)34-9)22(32)26(14,20)6/h16-17,19-20H,1,10-13H2,2-9H3 |
---|
InChI Key | FGZLCLGKDVEDKX-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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Oxosteroids |
---|
Direct Parent | Oxosteroids |
---|
Alternative Parents | |
---|
Substituents | - 18-oxosteroid
- 17-oxosteroid
- Oxosteroid
- Naphthopyran
- Naphthalene
- Tricarboxylic acid or derivatives
- Delta valerolactone
- Delta_valerolactone
- Alpha-acyloxy ketone
- Pyran
- Oxane
- Methyl ester
- Lactone
- Ketone
- Carboxylic acid ester
- Cyclic ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
---|