| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-08 23:10:39 UTC |
|---|
| Updated at | 2022-09-08 23:10:39 UTC |
|---|
| NP-MRD ID | NP0275435 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1r,4z,6r,11r,14r,17e,19r,24r)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosa-4,17-diene-3,16-dione |
|---|
| Description | (1R,6R,11R,14R,19R,24R)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]Hexacosa-4,17-diene-3,16-dione belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (1r,4z,6r,11r,14r,17e,19r,24r)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosa-4,17-diene-3,16-dione is found in Scapania undulata. Based on a literature review very few articles have been published on (1R,6R,11R,14R,19R,24R)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]Hexacosa-4,17-diene-3,16-dione. |
|---|
| Structure | CC1(C)CCC[C@]2(C)\C3=C/C(=O)O[C@]4(C)CC[C@@]5(O)C(C)(C)CCC[C@]5(C)\C4=C\C(=O)O[C@]3(C)CC[C@@]12O InChI=1S/C32H48O6/c1-25(2)11-9-13-27(5)21-19-23(33)38-30(8)16-18-32(36)26(3,4)12-10-14-28(32,6)22(30)20-24(34)37-29(21,7)15-17-31(25,27)35/h19-20,35-36H,9-18H2,1-8H3/b21-19-,22-20+/t27-,28-,29-,30-,31-,32-/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C32H48O6 |
|---|
| Average Mass | 528.7300 Da |
|---|
| Monoisotopic Mass | 528.34509 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC1(C)CCC[C@]2(C)\C3=C/C(=O)O[C@]4(C)CC[C@@]5(O)C(C)(C)CCC[C@]5(C)\C4=C\C(=O)O[C@]3(C)CC[C@@]12O |
|---|
| InChI Identifier | InChI=1S/C32H48O6/c1-25(2)11-9-13-27(5)21-19-23(33)38-30(8)16-18-32(36)26(3,4)12-10-14-28(32,6)22(30)20-24(34)37-29(21,7)15-17-31(25,27)35/h19-20,35-36H,9-18H2,1-8H3/b21-19-,22-20+/t27-,28-,29-,30-,31-,32-/m1/s1 |
|---|
| InChI Key | VKJYKDHBQXUBKE-WCXNNLSISA-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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Dicarboxylic acids and derivatives |
|---|
| Direct Parent | Dicarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Dicarboxylic acid or derivatives
- Cyclic alcohol
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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 | |
|---|