| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 13:17:05 UTC |
|---|
| Updated at | 2022-09-08 13:17:05 UTC |
|---|
| NP-MRD ID | NP0268229 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | methyl 2-[7-(2-hydroxy-5-oxo-2h-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate |
|---|
| Description | Methyl 2-[7-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-13-yl]acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. methyl 2-[7-(2-hydroxy-5-oxo-2h-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate is found in Bouchardatia neurococca. Methyl 2-[7-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-13-yl]acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | COC(=O)CC1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=CC(=O)OC3O)C12C InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3 |
|---|
| Synonyms | | Value | Source |
|---|
| Methyl 2-[7-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0,.0,.0,]octadecan-13-yl]acetic acid | Generator | | Methyl 2-[7-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetic acid | Generator |
|
|---|
| Chemical Formula | C27H34O10 |
|---|
| Average Mass | 518.5590 Da |
|---|
| Monoisotopic Mass | 518.21520 Da |
|---|
| IUPAC Name | methyl 2-[7-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate |
|---|
| Traditional Name | methyl 2-[7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC(=O)CC1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=CC(=O)OC3O)C12C |
|---|
| InChI Identifier | InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3 |
|---|
| InChI Key | SAOLXGKDXTUSRH-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 | |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Steroids and steroid derivatives |
|---|
| Sub Class | Steroid lactones |
|---|
| Direct Parent | Steroid lactones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Steroid lactone
- 11-oxosteroid
- Oxosteroid
- 2-oxosteroid
- Naphthopyran
- Naphthalene
- Tricarboxylic acid or derivatives
- Delta_valerolactone
- 1,4-dioxepane
- Dioxepane
- Delta valerolactone
- 2-furanone
- Oxane
- Pyran
- Oxolane
- Methyl ester
- Enoate ester
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Ketone
- Hemiacetal
- Lactone
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | |
|---|