| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 14:00:03 UTC |
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| Updated at | 2022-09-09 14:00:03 UTC |
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| NP-MRD ID | NP0285713 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-[4,13,18-tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-14-(c-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaen-8-yl]propanoic acid |
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| Description | 3-[4,14,18-Tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-8-[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]Tricosa-5(23),6,10(22),11,15,17(20)-hexaen-9-yl]propanoic acid belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. 3-[4,14,18-Tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-8-[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]Tricosa-5(23),6,10(22),11,15,17(20)-hexaen-9-yl]propanoic acid is a very strong basic compound (based on its pKa). |
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| Structure | CC1=C2NC(=CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(O)=O)C5CC(O)=O)C(C)(CC(O)=O)C4CCC(O)=O)C(C)(CC(N)=O)C3CCC(O)=O)C(C)(C)C2CCC(O)=O InChI=1S/C45H61N5O13/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63) |
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| Synonyms | | Value | Source |
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| 3-[4,14,18-Tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-8-[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-9-yl]propanoate | Generator | | 3-[4,14,18-Tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-8-[(C-hydroxycarbonimidoyl)methyl]-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-9-yl]propanoate | Generator |
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| Chemical Formula | C45H61N5O13 |
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| Average Mass | 880.0050 Da |
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| Monoisotopic Mass | 879.42659 Da |
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| IUPAC Name | 3-[8-(carbamoylmethyl)-4,14,18-tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-9-yl]propanoic acid |
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| Traditional Name | 3-[8-(carbamoylmethyl)-4,14,18-tris(2-carboxyethyl)-3,19-bis(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15,17(20)-hexaen-9-yl]propanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC1=C2NC(=CC3=NC(=C(C)C4=NC(C)(C5N=C1C(C)(CCC(O)=O)C5CC(O)=O)C(C)(CC(O)=O)C4CCC(O)=O)C(C)(CC(N)=O)C3CCC(O)=O)C(C)(C)C2CCC(O)=O |
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| InChI Identifier | InChI=1S/C45H61N5O13/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63) |
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| InChI Key | QYXYPJXUCISJKT-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 tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Tetrapyrroles and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Tetrapyrroles and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetrapyrrole skeleton
- Hexacarboxylic acid or derivatives
- Delta amino acid or derivatives
- Pyrrolidine
- Pyrroline
- Amino acid or derivatives
- Ketimine
- Amino acid
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Azacycle
- Secondary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Amine
- Organopnictogen compound
- Imine
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic 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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