Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 22:32:57 UTC |
---|
Updated at | 2022-09-04 22:32:57 UTC |
---|
NP-MRD ID | NP0203158 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2,8,10,12,15-pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-9-yl benzoate |
---|
Description | 2,8,10,12,15-Pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]Pentadecan-9-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 2,8,10,12,15-Pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]Pentadecan-9-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1CC2C3(OC(C)(C3OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)(C(OC(C)=O)C(C)C23O)C(C)=C)C1OC(C)=O InChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3 |
---|
Synonyms | Value | Source |
---|
2,8,10,12,15-Pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0,.0,]pentadecan-9-yl benzoic acid | Generator | 2,8,10,12,15-Pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-9-yl benzoic acid | Generator |
|
---|
Chemical Formula | C37H46O14 |
---|
Average Mass | 714.7610 Da |
---|
Monoisotopic Mass | 714.28876 Da |
---|
IUPAC Name | 2,8,10,12,15-pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-9-yl benzoate |
---|
Traditional Name | 2,8,10,12,15-pentakis(acetyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-9-yl benzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1CC2C3(OC(C)(C3OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)(C(OC(C)=O)C(C)C23O)C(C)=C)C1OC(C)=O |
---|
InChI Identifier | InChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3 |
---|
InChI Key | LBHUCMJWTBGOHY-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Hexacarboxylic acids and derivatives |
---|
Direct Parent | Hexacarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Daphnane diterpenoid
- Diterpenoid
- Hexacarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Oxepane
- Benzenoid
- Cyclitol or derivatives
- Monocyclic benzene moiety
- Tertiary alcohol
- Cyclic alcohol
- Oxetane
- Carboxylic acid ester
- Organoheterocyclic compound
- Ether
- Oxacycle
- Dialkyl ether
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen 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 | |
---|