Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 04:45:29 UTC |
---|
Updated at | 2022-09-05 04:45:29 UTC |
---|
NP-MRD ID | NP0207949 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {13-hydroxy-5b,8,11a,13a-tetramethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-8-yl}methyl acetate |
---|
Description | {11-Hydroxy-1,10,14,18-tetramethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-18-yl}methyl acetate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. {13-hydroxy-5b,8,11a,13a-tetramethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-8-yl}methyl acetate is found in Hyrtios erectus. {11-Hydroxy-1,10,14,18-tetramethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-18-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(=O)OCC1(C)CCCC2(C)C1CCC1(C)C3CCC4=C(C(=O)OC4)C3(C)C(O)CC21 InChI=1S/C27H40O5/c1-16(28)32-15-24(2)10-6-11-25(3)18(24)9-12-26(4)19-8-7-17-14-31-23(30)22(17)27(19,5)21(29)13-20(25)26/h18-21,29H,6-15H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
{11-hydroxy-1,10,14,18-tetramethyl-8-oxo-7-oxapentacyclo[11.8.0.0,.0,.0,]henicos-5(9)-en-18-yl}methyl acetic acid | Generator | {11-hydroxy-1,10,14,18-tetramethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-18-yl}methyl acetic acid | Generator |
|
---|
Chemical Formula | C27H40O5 |
---|
Average Mass | 444.6120 Da |
---|
Monoisotopic Mass | 444.28757 Da |
---|
IUPAC Name | {11-hydroxy-1,10,14,18-tetramethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-18-yl}methyl acetate |
---|
Traditional Name | {11-hydroxy-1,10,14,18-tetramethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-18-yl}methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OCC1(C)CCCC2(C)C1CCC1(C)C3CCC4=C(C(=O)OC4)C3(C)C(O)CC21 |
---|
InChI Identifier | InChI=1S/C27H40O5/c1-16(28)32-15-24(2)10-6-11-25(3)18(24)9-12-26(4)19-8-7-17-14-31-23(30)22(17)27(19,5)21(29)13-20(25)26/h18-21,29H,6-15H2,1-5H3 |
---|
InChI Key | HBZMFBSNLZLYMN-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 scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesterterpenoids |
---|
Direct Parent | Scalarane sesterterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Scalarane sesterterpenoid
- Steroid lactone
- Hydroxysteroid
- 7-hydroxysteroid
- 16-oxasteroid
- Steroid
- 2-furanone
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- 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 | |
---|