Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 11:48:25 UTC |
---|
Updated at | 2022-09-06 11:48:25 UTC |
---|
NP-MRD ID | NP0231110 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a,7-tetrahydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde |
---|
Description | (1S,2S,5S,7S,10R,11S,13S,14S,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Thus, (1S,2S,5S,7S,10R,11S,13S,14S,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde is considered to be a sterol. (1r,2s,3as,3br,5as,7s,9as,9bs,11ar)-2,3a,5a,7-tetrahydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Drimia elata. Based on a literature review very few articles have been published on (1S,2S,5S,7S,10R,11S,13S,14S,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde. |
---|
Structure | C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)C[C@H](O)[C@@H]2C1=COC(=O)C=C1 InChI=1S/C24H32O7/c1-21-7-5-16-17(6-9-23(29)10-15(26)4-8-22(16,23)13-25)24(21,30)11-18(27)20(21)14-2-3-19(28)31-12-14/h2-3,12-13,15-18,20,26-27,29-30H,4-11H2,1H3/t15-,16-,17+,18-,20-,21+,22-,23-,24-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C24H32O7 |
---|
Average Mass | 432.5130 Da |
---|
Monoisotopic Mass | 432.21480 Da |
---|
IUPAC Name | (1S,2S,5S,7S,10R,11S,13S,14S,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde |
---|
Traditional Name | (1S,2S,5S,7S,10R,11S,13S,14S,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)C[C@H](O)[C@@H]2C1=COC(=O)C=C1 |
---|
InChI Identifier | InChI=1S/C24H32O7/c1-21-7-5-16-17(6-9-23(29)10-15(26)4-8-22(16,23)13-25)24(21,30)11-18(27)20(21)14-2-3-19(28)31-12-14/h2-3,12-13,15-18,20,26-27,29-30H,4-11H2,1H3/t15-,16-,17+,18-,20-,21+,22-,23-,24-/m0/s1 |
---|
InChI Key | UIZLNEHNQJELIE-GHFDIACOSA-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroid lactones |
---|
Direct Parent | Bufanolides and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Bufanolide-skeleton
- 19-oxosteroid
- 3-hydroxysteroid
- 14-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 16-beta-hydroxysteroid
- 16-hydroxysteroid
- 3-beta-hydroxysteroid
- Pyranone
- Pyran
- Tertiary alcohol
- Heteroaromatic compound
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Carbonyl group
- Aldehyde
- Alcohol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|