Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 05:59:10 UTC |
---|
Updated at | 2022-09-12 05:59:10 UTC |
---|
NP-MRD ID | NP0325316 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1'r,2r,2's,5'r,6'r,9's,10's,12's,14's)-9'-hydroxy-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-en-5-one |
---|
Description | J3.594.755H belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. (1'r,2r,2's,5'r,6'r,9's,10's,12's,14's)-9'-hydroxy-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-en-5-one is found in Petunia axillaris. Based on a literature review very few articles have been published on J3.594.755H. |
---|
Structure | C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(CCC(=O)O4)[C@@H](C)[C@]3(O)C=C[C@]12C)[C@H]1C[C@@]2(C)O[C@](C)(OC2(C)C)O1 InChI=1S/C29H42O7/c1-15(19-14-26(6)24(3,4)35-27(7,33-19)36-26)17-8-9-18-21-22-23(32-22)29(11-10-20(30)34-29)16(2)28(21,31)13-12-25(17,18)5/h12-13,15-19,21-23,31H,8-11,14H2,1-7H3/t15-,16-,17+,18-,19+,21+,22-,23-,25+,26+,27-,28+,29+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C29H42O7 |
---|
Average Mass | 502.6480 Da |
---|
Monoisotopic Mass | 502.29305 Da |
---|
IUPAC Name | (1'R,2R,2'S,5'R,6'R,9'S,10'S,12'S,14'S)-9'-hydroxy-6',10'-dimethyl-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-7'-en-5-one |
---|
Traditional Name | (1'R,2R,2'S,5'R,6'R,9'S,10'S,12'S,14'S)-9'-hydroxy-6',10'-dimethyl-5'-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-7'-en-5-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(CCC(=O)O4)[C@@H](C)[C@]3(O)C=C[C@]12C)[C@H]1C[C@@]2(C)O[C@](C)(OC2(C)C)O1 |
---|
InChI Identifier | InChI=1S/C29H42O7/c1-15(19-14-26(6)24(3,4)35-27(7,33-19)36-26)17-8-9-18-21-22-23(32-22)29(11-10-20(30)34-29)16(2)28(21,31)13-12-25(17,18)5/h12-13,15-19,21-23,31H,8-11,14H2,1-7H3/t15-,16-,17+,18-,19+,21+,22-,23-,25+,26+,27-,28+,29+/m0/s1 |
---|
InChI Key | UZOOKEKGKPPWNZ-YKZMHBLSSA-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 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Dioxepanes |
---|
Sub Class | 1,3-dioxepanes |
---|
Direct Parent | 1,3-dioxepanes |
---|
Alternative Parents | |
---|
Substituents | - 1,3-dioxepane
- Carboxylic acid orthoester
- Ortho ester
- Oxepane
- Meta-dioxane
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Meta-dioxolane
- Cyclic alcohol
- Orthocarboxylic acid derivative
- Carboxylic acid ester
- Lactone
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Dialkyl ether
- Oxirane
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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 | |
---|