| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-10 18:50:34 UTC |
|---|
| Updated at | 2022-09-10 18:50:34 UTC |
|---|
| NP-MRD ID | NP0304033 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14's,16'r)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-12'-yl 2-methylpropanoate |
|---|
| Description | (1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-12'-yl 2-methylpropanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14's,16'r)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-12'-yl 2-methylpropanoate is found in Junceella juncea. Based on a literature review very few articles have been published on (1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'S,16'R)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-12'-yl 2-methylpropanoate. |
|---|
| Structure | CC(C)C(=O)O[C@H]1CCC(=C)[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@@H](C[C@H](OC(C)=O)[C@]12C)OC(C)=O InChI=1S/C30H41ClO12/c1-13(2)26(35)42-19-10-9-14(3)22(31)24-30(37,15(4)27(36)43-24)25(41-18(7)34)23-28(19,8)20(39-16(5)32)11-21(40-17(6)33)29(23)12-38-29/h13,15,19-25,37H,3,9-12H2,1-2,4-8H3/t15-,19-,20-,21+,22-,23+,24-,25-,28-,29+,30-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| (1's,2R,2's,3'r,4'r,7'r,8's,12's,13's,14's,16'r)-2',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-12'-yl 2-methylpropanoic acid | Generator |
|
|---|
| Chemical Formula | C30H41ClO12 |
|---|
| Average Mass | 629.1000 Da |
|---|
| Monoisotopic Mass | 628.22865 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC(C)C(=O)O[C@H]1CCC(=C)[C@H](Cl)[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@@H](C[C@H](OC(C)=O)[C@]12C)OC(C)=O |
|---|
| InChI Identifier | InChI=1S/C30H41ClO12/c1-13(2)26(35)42-19-10-9-14(3)22(31)24-30(37,15(4)27(36)43-24)25(41-18(7)34)23-28(19,8)20(39-16(5)32)11-21(40-17(6)33)29(23)12-38-29/h13,15,19-25,37H,3,9-12H2,1-2,4-8H3/t15-,19-,20-,21+,22-,23+,24-,25-,28-,29+,30-/m0/s1 |
|---|
| InChI Key | CTLQYACQKLGWOB-XWWITBPISA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Terpene lactones |
|---|
| Direct Parent | Diterpene lactones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Diterpene lactone
- Diterpenoid
- Briarane diterpenoid
- Pentacarboxylic acid or derivatives
- Gamma butyrolactone
- Tertiary alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Organochloride
- 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 | |
|---|