Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 20:40:34 UTC |
---|
Updated at | 2022-09-09 20:40:34 UTC |
---|
NP-MRD ID | NP0290132 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(1r,2s,5s,6s,11s,14s,15r,17r,18r,19r)-17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid |
---|
Description | 2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Henicosan-18-yl]acetic acid belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. [(1r,2s,5s,6s,11s,14s,15r,17r,18r,19r)-17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]henicosan-18-yl]acetic acid is found in Petrosaspongia nigra. Based on a literature review very few articles have been published on 2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹]Henicosan-18-yl]acetic acid. |
---|
Structure | CC(=O)O[C@H]1O[C@H]2O[C@]1(CC(O)=O)[C@@H](C[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C)OC(C)=O InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33)/t18-,19+,20-,21-,22+,24-,25-,27-,28-,29+/m0/s1 |
---|
Synonyms | Value | Source |
---|
2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-17,19-Bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0,.0,.0,]henicosan-18-yl]acetate | Generator |
|
---|
Chemical Formula | C29H44O8 |
---|
Average Mass | 520.6630 Da |
---|
Monoisotopic Mass | 520.30362 Da |
---|
IUPAC Name | 2-[(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0^{2,15}.0^{5,14}.0^{6,11}]henicosan-18-yl]acetic acid |
---|
Traditional Name | [(1R,2S,5S,6S,11S,14S,15R,17R,18R,19R)-17,19-bis(acetyloxy)-6,10,10,14-tetramethyl-20,21-dioxapentacyclo[16.2.1.0^{2,15}.0^{5,14}.0^{6,11}]henicosan-18-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@H]1O[C@H]2O[C@]1(CC(O)=O)[C@@H](C[C@@H]1[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C)OC(C)=O |
---|
InChI Identifier | InChI=1S/C29H44O8/c1-16(30)34-22-14-19-18(24-36-25(35-17(2)31)29(22,37-24)15-23(32)33)8-9-21-27(19,5)13-10-20-26(3,4)11-7-12-28(20,21)6/h18-22,24-25H,7-15H2,1-6H3,(H,32,33)/t18-,19+,20-,21-,22+,24-,25-,27-,28-,29+/m0/s1 |
---|
InChI Key | LKZQUBWXZWHULP-NPVFNBICSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Tricarboxylic acids and derivatives |
---|
Direct Parent | Tricarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tricarboxylic acid or derivatives
- Oxepane
- Meta-dioxolane
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | |
---|