Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 13:54:31 UTC |
---|
Updated at | 2022-09-09 13:54:31 UTC |
---|
NP-MRD ID | NP0285647 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (17e,19e,21e,23e,25e)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
---|
Description | (17E,19E,21E,23E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one 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 (17E,19E,21E,23E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one. |
---|
Structure | CCCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C1C InChI=1S/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3/b7-6+,10-8+,11-9+,16-12+,19-13+ |
---|
Synonyms | Not Available |
---|
Chemical Formula | C33H54O8 |
---|
Average Mass | 578.7870 Da |
---|
Monoisotopic Mass | 578.38187 Da |
---|
IUPAC Name | (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
---|
Traditional Name | (17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-28-propyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCC1OC(=O)C(C)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C1C |
---|
InChI Identifier | InChI=1S/C33H54O8/c1-5-15-32-23(2)16-12-10-8-6-7-9-11-13-19-29(37)24(3)30(38)22-28(36)20-26(34)17-14-18-27(35)21-31(39)25(4)33(40)41-32/h6-13,16,19,23-32,34-39H,5,14-15,17-18,20-22H2,1-4H3/b7-6+,10-8+,11-9+,16-12+,19-13+ |
---|
InChI Key | BKVVCDHXZMHTDM-DFYSNELUSA-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
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- 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 | |
---|