| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-10 13:11:28 UTC |
|---|
| Updated at | 2022-09-10 13:11:28 UTC |
|---|
| NP-MRD ID | NP0300669 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 4',5'-bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-7'-yl acetate |
|---|
| Description | 4',5'-Bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecane]-7'-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 4',5'-bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1h-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]dodecan]-7'-yl acetate is found in Ruptiliocarpon caracolito. Based on a literature review very few articles have been published on 4',5'-bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0¹,⁶]Dodecane]-7'-yl acetate. |
|---|
| Structure | COC1=C(C)C2(C)CC(O)C3C(C)(CC(C)C33C45CC(C)(CC(OC(C)=O)C4(C)C(OC(C)=O)C(OC(C)=O)C3(C)O)C(=O)O5)C2CC1=O InChI=1S/C37H52O12/c1-17-13-33(8)24-12-22(41)26(45-11)18(2)32(24,7)14-23(42)27(33)37(17)35(10,44)29(48-21(5)40)28(47-20(4)39)34(9)25(46-19(3)38)15-31(6)16-36(34,37)49-30(31)43/h17,23-25,27-29,42,44H,12-16H2,1-11H3 |
|---|
| Synonyms | | Value | Source |
|---|
| 4',5'-Bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0,]dodecane]-7'-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C37H52O12 |
|---|
| Average Mass | 688.8110 Da |
|---|
| Monoisotopic Mass | 688.34588 Da |
|---|
| IUPAC Name | 4',5'-bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-7'-yl acetate |
|---|
| Traditional Name | 4',5'-bis(acetyloxy)-3',4-dihydroxy-7-methoxy-2,3',5a,6,6',9',9b-heptamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecane]-7'-yl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C(C)C2(C)CC(O)C3C(C)(CC(C)C33C45CC(C)(CC(OC(C)=O)C4(C)C(OC(C)=O)C(OC(C)=O)C3(C)O)C(=O)O5)C2CC1=O |
|---|
| InChI Identifier | InChI=1S/C37H52O12/c1-17-13-33(8)24-12-22(41)26(45-11)18(2)32(24,7)14-23(42)27(33)37(17)35(10,44)29(48-21(5)40)28(47-20(4)39)34(9)25(46-19(3)38)15-31(6)16-36(34,37)49-30(31)43/h17,23-25,27-29,42,44H,12-16H2,1-11H3 |
|---|
| InChI Key | VHDPYIUOLKMMCD-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 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
- Clerodane diterpenoid
- Tetracarboxylic acid or derivatives
- Caprolactone
- Cyclohexenone
- Oxepane
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Alcohol
- Organooxygen compound
- 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 | |
|---|