| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-10 07:20:05 UTC |
|---|
| Updated at | 2022-09-10 07:20:06 UTC |
|---|
| NP-MRD ID | NP0297210 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (3r,5r)-6-[(1r,2s,3s,4s,5s)-2-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-3-{[(2z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-2,5-dihydroxy-2-methylhept-6-en-3-yl (2z)-2-methylbut-2-enoate |
|---|
| Description | (3R,5R)-6-[(1R,2S,3S,4S,5S)-2-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-2,5-dihydroxy-2-methylhept-6-en-3-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (3R,5R)-6-[(1R,2S,3S,4S,5S)-2-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-2,5-dihydroxy-2-methylhept-6-en-3-yl (2Z)-2-methylbut-2-enoate. |
|---|
| Structure | C\C=C(\C)C(=O)O[C@H](C[C@@H](O)C(=C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)C(\C)=C/C)[C@H]1OC(C)=O)C(C)(C)O InChI=1S/C27H41ClO9/c1-10-14(3)24(31)36-21(26(7,8)33)13-19(30)16(5)18-12-20(28)27(9,34)23(22(18)35-17(6)29)37-25(32)15(4)11-2/h10-11,18-23,30,33-34H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19-,20+,21-,22+,23+,27-/m1/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| (3R,5R)-6-[(1R,2S,3S,4S,5S)-2-(Acetyloxy)-5-chloro-4-hydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-2,5-dihydroxy-2-methylhept-6-en-3-yl (2Z)-2-methylbut-2-enoic acid | Generator |
|
|---|
| Chemical Formula | C27H41ClO9 |
|---|
| Average Mass | 545.0700 Da |
|---|
| Monoisotopic Mass | 544.24391 Da |
|---|
| IUPAC Name | (3R,5R)-6-[(1R,2S,3S,4S,5S)-2-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-2,5-dihydroxy-2-methylhept-6-en-3-yl (2Z)-2-methylbut-2-enoate |
|---|
| Traditional Name | (3R,5R)-6-[(1R,2S,3S,4S,5S)-2-(acetyloxy)-5-chloro-4-hydroxy-4-methyl-3-{[(2Z)-2-methylbut-2-enoyl]oxy}cyclohexyl]-2,5-dihydroxy-2-methylhept-6-en-3-yl (2Z)-2-methylbut-2-enoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C\C=C(\C)C(=O)O[C@H](C[C@@H](O)C(=C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)C(\C)=C/C)[C@H]1OC(C)=O)C(C)(C)O |
|---|
| InChI Identifier | InChI=1S/C27H41ClO9/c1-10-14(3)24(31)36-21(26(7,8)33)13-19(30)16(5)18-12-20(28)27(9,34)23(22(18)35-17(6)29)37-25(32)15(4)11-2/h10-11,18-23,30,33-34H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t18-,19-,20+,21-,22+,23+,27-/m1/s1 |
|---|
| InChI Key | SIKUPEBRCUIQMC-IOZRVFGPSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Cyclohexyl halide
- Cyclohexanol
- Fatty acid ester
- Cyclitol or derivatives
- Fatty acyl
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Carboxylic acid ester
- Chlorohydrin
- Secondary alcohol
- Halohydrin
- Carboxylic acid derivative
- Alkyl chloride
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Alkyl halide
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Aliphatic homomonocyclic compound
|
|---|
| Molecular Framework | Aliphatic homomonocyclic 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 | |
|---|