Record Information |
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Version | 2.0 |
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Created at | 2022-09-08 13:25:29 UTC |
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Updated at | 2022-09-08 13:25:29 UTC |
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NP-MRD ID | NP0268340 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5,8,11,14,17,20,23-heptahydroxy-21-[2-(c-hydroxycarbonimidoyl)ethyl]-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl}acetic acid |
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Description | ACon1_001670 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. ACon1_001670 is a weakly acidic compound (based on its pKa). |
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Structure | CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCCCC(C)C)OC1=O)C(C)C InChI=1S/C53H94N8O12/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-31(4)5)48(67)57-39(26-32(6)7)50(69)60-45(34(10)11)52(71)59-41(29-44(64)65)49(68)58-40(27-33(8)9)51(70)61-46/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65) |
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Synonyms | Not Available |
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Chemical Formula | C53H94N8O12 |
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Average Mass | 1035.3790 Da |
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Monoisotopic Mass | 1034.69912 Da |
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IUPAC Name | 2-[3-(butan-2-yl)-21-(2-carbamoylethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid |
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Traditional Name | [21-(2-carbamoylethyl)-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-3-(sec-butyl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(O)=O)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)CC(CCCCCCCCCC(C)C)OC1=O)C(C)C |
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InChI Identifier | InChI=1S/C53H94N8O12/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-43(63)55-37(23-24-42(54)62)47(66)56-38(25-31(4)5)48(67)57-39(26-32(6)7)50(69)60-45(34(10)11)52(71)59-41(29-44(64)65)49(68)58-40(27-33(8)9)51(70)61-46/h30-41,45-46H,13-29H2,1-12H3,(H2,54,62)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65) |
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InChI Key | UFXZNDDRRLHZPP-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | 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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Depsipeptides |
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Direct Parent | Cyclic depsipeptides |
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Alternative Parents | |
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Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- Alpha-amino acid or derivatives
- Dicarboxylic acid or derivatives
- Fatty amide
- Fatty acyl
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Secondary carboxylic acid amide
- Primary carboxylic acid amide
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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