Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 06:17:43 UTC |
---|
Updated at | 2022-09-07 06:17:43 UTC |
---|
NP-MRD ID | NP0245272 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione |
---|
Description | 7,16-Diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione. |
---|
Structure | CCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O InChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C29H48O9 |
---|
Average Mass | 540.6940 Da |
---|
Monoisotopic Mass | 540.32983 Da |
---|
IUPAC Name | 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione |
---|
Traditional Name | 7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1-oxacyclohexadeca-11,13-diene-2,10-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1CC(C)C(=O)C=CC(C)=CC(C)C(CC)OC(=O)CC(O)C(C)C1OC1OC(C)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C29H48O9/c1-8-20-13-16(4)21(30)11-10-15(3)12-17(5)23(9-2)37-24(32)14-22(31)18(6)28(20)38-29-27(35)26(34)25(33)19(7)36-29/h10-12,16-20,22-23,25-29,31,33-35H,8-9,13-14H2,1-7H3 |
---|
InChI Key | HVTQLPWTUIEUBT-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Macrolides and analogues |
---|
Sub Class | Not Available |
---|
Direct Parent | Macrolides and analogues |
---|
Alternative Parents | |
---|
Substituents | - Macrolide
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Cyclic ketone
- Carboxylic acid ester
- Ketone
- Lactone
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic 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 | |
---|