| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:27:54 UTC |
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| Updated at | 2022-09-12 14:27:54 UTC |
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| NP-MRD ID | NP0329763 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacos-4-en-16-yl]propanimidic acid |
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| Description | AURANTIMYCIN A 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. AURANTIMYCIN A is a strong basic compound (based on its pKa). |
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| Structure | COCC1N(O)C(=O)C2CCCNN2C(=O)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(OC(=O)C(C)N(O)C(=O)C2CCCNN2C(=O)CNC1=O)C(C)C InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53) |
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| Synonyms | Not Available |
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| Chemical Formula | C38H64N8O14 |
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| Average Mass | 856.9720 Da |
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| Monoisotopic Mass | 856.45420 Da |
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| IUPAC Name | N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosan-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide |
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| Traditional Name | N-[7,21-dihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosan-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide |
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| CAS Registry Number | Not Available |
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| SMILES | COCC1N(O)C(=O)C2CCCNN2C(=O)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(OC(=O)C(C)N(O)C(=O)C2CCCNN2C(=O)CNC1=O)C(C)C |
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| InChI Identifier | InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53) |
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| InChI Key | JSVPJXYQXDNLRD-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
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- 1,2-diazinane
- Oxane
- Cyclic carboximidic acid
- Tertiary alcohol
- Carboxylic acid ester
- Carboxylic acid hydrazide
- Hemiacetal
- Hydroxamic acid
- Lactone
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Polyol
- Organoheterocyclic compound
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen 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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