| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 06:11:25 UTC |
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| Updated at | 2022-09-03 06:11:25 UTC |
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| NP-MRD ID | NP0170107 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-3-isopropyl-8-methyl-6-(sec-butyl)-3h,6h,9h,12h,15h,16h,17h,17ah-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione |
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| Description | 6-(Butan-2-yl)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 6-(Butan-2-yl)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3-(propan-2-yl)-3H,6H,7H,8H,9H,12H,13H,15H,16H,17H,17aH-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-7,13-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCC(C)C1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)N(C)C1=O)C(C)C InChI=1S/C35H47N5O7/c1-6-21(4)30-35(47)39(5)28(19-23-11-15-25(42)16-12-23)32(44)36-26(18-22-9-13-24(41)14-10-22)34(46)40-17-7-8-27(40)31(43)37-29(20(2)3)33(45)38-30/h9-16,20-21,26-30,41-42H,6-8,17-19H2,1-5H3,(H,36,44)(H,37,43)(H,38,45) |
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| Synonyms | Not Available |
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| Chemical Formula | C35H47N5O7 |
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| Average Mass | 649.7890 Da |
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| Monoisotopic Mass | 649.34755 Da |
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| IUPAC Name | 6-(butan-2-yl)-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3-(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-1,4,7,10,13-pentone |
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| Traditional Name | 9,12-bis[(4-hydroxyphenyl)methyl]-3-isopropyl-8-methyl-6-(sec-butyl)-decahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-1,4,7,10,13-pentone |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)N(C)C1=O)C(C)C |
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| InChI Identifier | InChI=1S/C35H47N5O7/c1-6-21(4)30-35(47)39(5)28(19-23-11-15-25(42)16-12-23)32(44)36-26(18-22-9-13-24(41)14-10-22)34(46)40-17-7-8-27(40)31(43)37-29(20(2)3)33(45)38-30/h9-16,20-21,26-30,41-42H,6-8,17-19H2,1-5H3,(H,36,44)(H,37,43)(H,38,45) |
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| InChI Key | BACHLISBEFYBLZ-UHFFFAOYSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Cyclic peptides |
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| Alternative Parents | |
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| Substituents | - Cyclic alpha peptide
- Macrolactam
- Alpha-amino acid or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Organoheterocyclic compound
- Polyol
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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