Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-08 05:18:05 UTC |
---|
Updated at | 2022-09-08 05:18:05 UTC |
---|
NP-MRD ID | NP0262482 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1'r,2r,3'e,5'r,7's,11'r,12'r,13'r,14's)-1',13',14'-tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0⁵,⁷]pentadecan]-3'-en-11'-yl acetate |
---|
Description | (1'R,2R,3'E,5'R,7'S,11'R,12'R,13'R,14'S)-11',13',14'-tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0⁵,⁷]Pentadecan]-3'-en-1'-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1'r,2r,3'e,5'r,7's,11'r,12'r,13'r,14's)-1',13',14'-tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0⁵,⁷]pentadecan]-3'-en-11'-yl acetate is found in Euphorbia kopetdaghi. Based on a literature review very few articles have been published on (1'R,2R,3'E,5'R,7'S,11'R,12'R,13'R,14'S)-11',13',14'-tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0⁵,⁷]Pentadecan]-3'-en-1'-yl acetate. |
---|
Structure | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(CO3)CC[C@H]3[C@@H](\C=C(C)\C(=O)[C@]2(C[C@]1(C)OC(C)=O)OC(C)=O)C3(C)C InChI=1S/C28H38O10/c1-14-11-20-19(25(20,6)7)9-10-27(13-34-27)24(36-16(3)30)21-23(35-15(2)29)26(8,37-17(4)31)12-28(21,22(14)33)38-18(5)32/h11,19-21,23-24H,9-10,12-13H2,1-8H3/b14-11+/t19-,20+,21+,23+,24+,26-,27+,28+/m0/s1 |
---|
Synonyms | Value | Source |
---|
(1'r,2R,3'e,5'r,7's,11'r,12'r,13'r,14's)-11',13',14'-Tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0,]pentadecan]-3'-en-1'-yl acetic acid | Generator |
|
---|
Chemical Formula | C28H38O10 |
---|
Average Mass | 534.6020 Da |
---|
Monoisotopic Mass | 534.24650 Da |
---|
IUPAC Name | (1'R,2R,3'E,5'R,7'S,11'R,12'R,13'R,14'S)-1',13',14'-tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0^{5,7}]pentadecan]-3'-en-11'-yl acetate |
---|
Traditional Name | (1'R,2R,3'E,5'R,7'S,11'R,12'R,13'R,14'S)-1',13',14'-tris(acetyloxy)-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.0^{5,7}]pentadecan]-3'-en-11'-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(CO3)CC[C@H]3[C@@H](\C=C(C)\C(=O)[C@]2(C[C@]1(C)OC(C)=O)OC(C)=O)C3(C)C |
---|
InChI Identifier | InChI=1S/C28H38O10/c1-14-11-20-19(25(20,6)7)9-10-27(13-34-27)24(36-16(3)30)21-23(35-15(2)29)26(8,37-17(4)31)12-28(21,22(14)33)38-18(5)32/h11,19-21,23-24H,9-10,12-13H2,1-8H3/b14-11+/t19-,20+,21+,23+,24+,26-,27+,28+/m0/s1 |
---|
InChI Key | WXQCZJDTCPMNAG-PULGPAAGSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- Lathyrane diterpenoid
- Tetracarboxylic acid or derivatives
- Alpha-acyloxy ketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- 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 | |
---|