Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-08 11:36:20 UTC |
---|
Updated at | 2022-09-08 11:36:20 UTC |
---|
NP-MRD ID | NP0266976 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl (1r,4s)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate |
---|
Description | Methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate. |
---|
Structure | CCC1(O)C[C@H](OC2CC(C(OC3CC(O)C(O)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3/t14?,15?,18?,21?,22-,23?,24?,29-,30?,34?,36?/m0/s1 |
---|
Synonyms | Value | Source |
---|
Methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid | Generator |
|
---|
Chemical Formula | C36H45NO14 |
---|
Average Mass | 715.7490 Da |
---|
Monoisotopic Mass | 715.28401 Da |
---|
IUPAC Name | methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
---|
Traditional Name | methyl (1R,4S)-4-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1(O)C[C@H](OC2CC(C(OC3CC(O)C(O)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC |
---|
InChI Identifier | InChI=1S/C36H45NO14/c1-7-36(46)13-22(50-23-11-18(37(4)5)34(15(3)49-23)51-24-12-21(40)30(41)14(2)48-24)25-16(29(36)35(45)47-6)10-17-26(32(25)43)33(44)28-20(39)9-8-19(38)27(28)31(17)42/h8-10,14-15,18,21-24,29-30,34,38-41,43,46H,7,11-13H2,1-6H3/t14?,15?,18?,21?,22-,23?,24?,29-,30?,34?,36?/m0/s1 |
---|
InChI Key | PXKJRTZJMGPOGS-CWIRTANJSA-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 anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Anthracyclines |
---|
Sub Class | Not Available |
---|
Direct Parent | Anthracyclines |
---|
Alternative Parents | |
---|
Substituents | - Anthracyclinone-skeleton
- Anthracycline
- Aminoglycoside core
- Tetracenequinone
- Anthracene carboxylic acid
- Anthracene carboxylic acid or derivatives
- 1,4-anthraquinone
- 9,10-anthraquinone
- Anthracene
- 1-naphthalenecarboxylic acid or derivatives
- O-glycosyl compound
- Disaccharide
- Glycosyl compound
- Tetralin
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Amino saccharide
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxane
- Tertiary alcohol
- Methyl ester
- Vinylogous acid
- Secondary alcohol
- Amino acid or derivatives
- Tertiary amine
- Tertiary aliphatic amine
- Ketone
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Amine
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|