Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 03:10:36 UTC |
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Updated at | 2022-09-07 03:10:36 UTC |
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NP-MRD ID | NP0242784 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,6r,9r,12r,17ar)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-3,6-diisopropyl-8-methyl-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 | (3S,6R,9R,12R,17aR)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3,6-bis(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. Based on a literature review very few articles have been published on (3S,6R,9R,12R,17aR)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3,6-bis(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. |
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Structure | CC(C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](N=C1O)C(C)C InChI=1S/C34H45N5O7/c1-19(2)28-32(44)37-29(20(3)4)34(46)38(5)27(18-22-10-14-24(41)15-11-22)31(43)35-25(17-21-8-12-23(40)13-9-21)33(45)39-16-6-7-26(39)30(42)36-28/h8-15,19-20,25-29,40-41H,6-7,16-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,28+,29-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H45N5O7 |
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Average Mass | 635.7620 Da |
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Monoisotopic Mass | 635.33190 Da |
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IUPAC Name | (3S,6R,9R,12R,17aR)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3,6-bis(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 |
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Traditional Name | (3S,6R,9R,12R,17aR)-1,4,10-trihydroxy-9,12-bis[(4-hydroxyphenyl)methyl]-3,6-diisopropyl-8-methyl-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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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](N=C1O)C(C)C |
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InChI Identifier | InChI=1S/C34H45N5O7/c1-19(2)28-32(44)37-29(20(3)4)34(46)38(5)27(18-22-10-14-24(41)15-11-22)31(43)35-25(17-21-8-12-23(40)13-9-21)33(45)39-16-6-7-26(39)30(42)36-28/h8-15,19-20,25-29,40-41H,6-7,16-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,28+,29-/m1/s1 |
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InChI Key | VADXJHCQZHEEOX-SXEGYFPYSA-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
- Benzenoid
- Monocyclic benzene moiety
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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