Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 08:38:59 UTC |
---|
Updated at | 2022-09-04 08:38:59 UTC |
---|
NP-MRD ID | NP0191621 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,5s,11s,14s,20s,23s)-20-benzyl-2-[(2r)-butan-2-yl]-11-[(2s)-butan-2-yl]-4,13,22,25-tetrahydroxy-23-methyl-28-thia-3,9,12,18,21,24,29-heptaazatetracyclo[24.2.1.0⁵,⁹.0¹⁴,¹⁸]nonacosa-1(29),3,12,21,24,26-hexaene-10,19-dione |
---|
Description | (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-4,13,22,25-tetrahydroxy-23-methyl-28-thia-3,9,12,18,21,24,29-heptaazatetracyclo[24.2.1.0⁵,⁹.0¹⁴,¹⁸]Nonacosa-1(29),3,12,21,24,26-hexaene-10,19-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s,5s,11s,14s,20s,23s)-20-benzyl-2-[(2r)-butan-2-yl]-11-[(2s)-butan-2-yl]-4,13,22,25-tetrahydroxy-23-methyl-28-thia-3,9,12,18,21,24,29-heptaazatetracyclo[24.2.1.0⁵,⁹.0¹⁴,¹⁸]nonacosa-1(29),3,12,21,24,26-hexaene-10,19-dione is found in Hexabranchus sanguineus. Based on a literature review very few articles have been published on (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-4,13,22,25-tetrahydroxy-23-methyl-28-thia-3,9,12,18,21,24,29-heptaazatetracyclo[24.2.1.0⁵,⁹.0¹⁴,¹⁸]Nonacosa-1(29),3,12,21,24,26-hexaene-10,19-dione. |
---|
Structure | CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N=C(O)C2=CSC1=N2)[C@@H](C)CC InChI=1S/C37H51N7O6S/c1-6-21(3)29-35-40-26(20-51-35)32(46)38-23(5)31(45)39-25(19-24-13-9-8-10-14-24)36(49)43-17-11-15-27(43)34(48)42-30(22(4)7-2)37(50)44-18-12-16-28(44)33(47)41-29/h8-10,13-14,20-23,25,27-30H,6-7,11-12,15-19H2,1-5H3,(H,38,46)(H,39,45)(H,41,47)(H,42,48)/t21-,22+,23+,25+,27+,28+,29+,30+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C37H51N7O6S |
---|
Average Mass | 721.9200 Da |
---|
Monoisotopic Mass | 721.36215 Da |
---|
IUPAC Name | (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-4,13,22,25-tetrahydroxy-23-methyl-28-thia-3,9,12,18,21,24,29-heptaazatetracyclo[24.2.1.0^{5,9}.0^{14,18}]nonacosa-1(29),3,12,21,24,26-hexaene-10,19-dione |
---|
Traditional Name | (2S,5S,11S,14S,20S,23S)-20-benzyl-2-[(2R)-butan-2-yl]-11-[(2S)-butan-2-yl]-4,13,22,25-tetrahydroxy-23-methyl-28-thia-3,9,12,18,21,24,29-heptaazatetracyclo[24.2.1.0^{5,9}.0^{14,18}]nonacosa-1(29),3,12,21,24,26-hexaene-10,19-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC[C@@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N=C(O)C2=CSC1=N2)[C@@H](C)CC |
---|
InChI Identifier | InChI=1S/C37H51N7O6S/c1-6-21(3)29-35-40-26(20-51-35)32(46)38-23(5)31(45)39-25(19-24-13-9-8-10-14-24)36(49)43-17-11-15-27(43)34(48)42-30(22(4)7-2)37(50)44-18-12-16-28(44)33(47)41-29/h8-10,13-14,20-23,25,27-30H,6-7,11-12,15-19H2,1-5H3,(H,38,46)(H,39,45)(H,41,47)(H,42,48)/t21-,22+,23+,25+,27+,28+,29+,30+/m1/s1 |
---|
InChI Key | WRYMAGLGOZIEQC-JXQFFULWSA-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Cyclic peptides |
---|
Alternative Parents | |
---|
Substituents | - Cyclic alpha peptide
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Pyrrolidine
- Tertiary carboxylic acid amide
- Thiazole
- Cyclic carboximidic acid
- Heteroaromatic compound
- Lactam
- Carboxamide group
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | |
---|