Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:29:03 UTC |
---|
Updated at | 2022-09-09 22:29:03 UTC |
---|
NP-MRD ID | NP0291406 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1s,2s,4s,5r,6s,7s,8s,9s,12r)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate |
---|
Description | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5r,6s,7s,8s,9s,12r)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl benzoate. |
---|
Structure | CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1O)[C@H](OC(=O)C1=CC=CC=C1)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O InChI=1S/C35H40O13/c1-19(36)43-18-34-28(45-21(3)38)24(44-20(2)37)17-33(6,42)35(34)27(39)25(32(4,5)48-35)26(46-30(40)22-13-9-7-10-14-22)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,39,42H,17-18H2,1-6H3/t24-,25+,26-,27+,28-,29+,33-,34-,35-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-Bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-8-yl benzoic acid | Generator |
|
---|
Chemical Formula | C35H40O13 |
---|
Average Mass | 668.6920 Da |
---|
Monoisotopic Mass | 668.24689 Da |
---|
IUPAC Name | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
---|
Traditional Name | (1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-8-(benzoyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1O)[C@H](OC(=O)C1=CC=CC=C1)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O |
---|
InChI Identifier | InChI=1S/C35H40O13/c1-19(36)43-18-34-28(45-21(3)38)24(44-20(2)37)17-33(6,42)35(34)27(39)25(32(4,5)48-35)26(46-30(40)22-13-9-7-10-14-22)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-29,39,42H,17-18H2,1-6H3/t24-,25+,26-,27+,28-,29+,33-,34-,35-/m0/s1 |
---|
InChI Key | ZIWDLLSIYLUZFI-KXXFEKNDSA-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
- Agarofuran
- Sesquiterpenoid
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | |
---|