Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 08:51:11 UTC |
---|
Updated at | 2022-09-03 08:51:12 UTC |
---|
NP-MRD ID | NP0172063 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate |
---|
Description | [9,15-Bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl pyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]pentadecan-1-yl]methyl pyridine-3-carboxylate is found in Euphorbia macroclada. Based on a literature review very few articles have been published on [9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0³,⁷.0¹¹,¹³]Pentadecan-1-yl]methyl pyridine-3-carboxylate. |
---|
Structure | CCCC(=O)OC1C(C)CC2(O)C1C(OC(=O)C(C)CC)C1(COC(=O)C3=CC=CN=C3)C(CC3C(C1C(C)(OC(C)=O)C2=O)C3(C)C)OC(C)=O InChI=1S/C39H53NO12/c1-10-13-27(43)50-30-21(4)17-39(47)29(30)32(51-33(44)20(3)11-2)38(19-48-34(45)24-14-12-15-40-18-24)26(49-22(5)41)16-25-28(36(25,7)8)31(38)37(9,35(39)46)52-23(6)42/h12,14-15,18,20-21,25-26,28-32,47H,10-11,13,16-17,19H2,1-9H3 |
---|
Synonyms | Value | Source |
---|
[9,15-Bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0,.0,]pentadecan-1-yl]methyl pyridine-3-carboxylic acid | Generator |
|
---|
Chemical Formula | C39H53NO12 |
---|
Average Mass | 727.8480 Da |
---|
Monoisotopic Mass | 727.35678 Da |
---|
IUPAC Name | [9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-1-yl]methyl pyridine-3-carboxylate |
---|
Traditional Name | [9,15-bis(acetyloxy)-4-(butanoyloxy)-7-hydroxy-5,9,12,12-tetramethyl-2-[(2-methylbutanoyl)oxy]-8-oxotetracyclo[8.5.0.0^{3,7}.0^{11,13}]pentadecan-1-yl]methyl pyridine-3-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCC(=O)OC1C(C)CC2(O)C1C(OC(=O)C(C)CC)C1(COC(=O)C3=CC=CN=C3)C(CC3C(C1C(C)(OC(C)=O)C2=O)C3(C)C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C39H53NO12/c1-10-13-27(43)50-30-21(4)17-39(47)29(30)32(51-33(44)20(3)11-2)38(19-48-34(45)24-14-12-15-40-18-24)26(49-22(5)41)16-25-28(36(25,7)8)31(38)37(9,35(39)46)52-23(6)42/h12,14-15,18,20-21,25-26,28-32,47H,10-11,13,16-17,19H2,1-9H3 |
---|
InChI Key | IBCVSUKTXKBAIO-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Pentacarboxylic acids and derivatives |
---|
Direct Parent | Pentacarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Pentacarboxylic acid or derivatives
- Aromatic monoterpenoid
- Carane monoterpenoid
- Monoterpenoid
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Fatty acid ester
- Alpha-acyloxy ketone
- Pyridine
- Fatty acyl
- Tertiary alcohol
- Heteroaromatic compound
- Cyclic alcohol
- Carboxylic acid ester
- Ketone
- Organoheterocyclic compound
- Azacycle
- Alcohol
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen 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 | |
---|