Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-07 13:20:15 UTC |
---|
Updated at | 2022-09-07 13:20:15 UTC |
---|
NP-MRD ID | NP0250500 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1s,3r,7r,10s,12r,13r,14s,15s,17r,18s,19s,21s)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate |
---|
Description | (1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]Tricosan-12-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1s,3r,7r,10s,12r,13r,14s,15s,17r,18s,19s,21s)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2s,4s)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]tricosan-12-yl acetate is found in Kadsura coccinea. Based on a literature review very few articles have been published on (1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0³,⁷.0³,¹⁰.0¹⁴,²¹.0¹⁷,²¹]Tricosan-12-yl acetate. |
---|
Structure | C[C@H]1C[C@H](OC1=O)[C@H]1O[C@]23CC[C@]4(O)C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@@H](OC(C)=O)[C@H]4[C@@]2(C)[C@@H](O)C[C@@H]3[C@@H]1C InChI=1S/C31H44O10/c1-14-9-18(38-26(14)35)24-15(2)17-10-21(33)28(6)25-19(37-16(3)32)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14-,15-,17+,18-,19+,20-,21-,22+,24-,25-,28+,29-,30+,31-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-Dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0,.0,.0,.0,]tricosan-12-yl acetic acid | Generator |
|
---|
Chemical Formula | C31H44O10 |
---|
Average Mass | 576.6830 Da |
---|
Monoisotopic Mass | 576.29345 Da |
---|
IUPAC Name | (1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{17,21}]tricosan-12-yl acetate |
---|
Traditional Name | (1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.0^{3,7}.0^{3,10}.0^{14,21}.0^{17,21}]tricosan-12-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1C[C@H](OC1=O)[C@H]1O[C@]23CC[C@]4(O)C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@@H](OC(C)=O)[C@H]4[C@@]2(C)[C@@H](O)C[C@@H]3[C@@H]1C |
---|
InChI Identifier | InChI=1S/C31H44O10/c1-14-9-18(38-26(14)35)24-15(2)17-10-21(33)28(6)25-19(37-16(3)32)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14-,15-,17+,18-,19+,20-,21-,22+,24-,25-,28+,29-,30+,31-/m0/s1 |
---|
InChI Key | TYIFGMPLIUCLBI-YTBVGNRSSA-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Tricarboxylic acids and derivatives |
---|
Direct Parent | Tricarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tricarboxylic acid or derivatives
- Furofuran
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
---|