| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 04:48:34 UTC |
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| Updated at | 2022-09-08 04:48:34 UTC |
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| NP-MRD ID | NP0262158 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate |
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| Description | 12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]Henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate 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. 12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate is found in Bursatella leachii. 12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]Henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1C(CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)C(OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)C(OC1=O)C(C)(C)O InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 |
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| Synonyms | | Value | Source |
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| 12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetic acid | Generator |
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| Chemical Formula | C27H34Cl2N2O9S2 |
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| Average Mass | 665.5900 Da |
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| Monoisotopic Mass | 664.10828 Da |
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| IUPAC Name | 12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate |
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| Traditional Name | 12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.1⁶,⁹]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC1C(CCCC(C)(Cl)Cl)OC(=O)C2=CSC(=N2)C(OC(C)=O)C(C)(C)OC(=O)C2=CSC(=N2)C(OC1=O)C(C)(C)O |
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| InChI Identifier | InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 |
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| InChI Key | USXIYWCPCGVOKF-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 | |
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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
- Macrolactam
- Tetracarboxylic acid or derivatives
- Thiazolecarboxylic acid or derivatives
- Azole
- Heteroaromatic compound
- Tertiary alcohol
- Thiazole
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organooxygen compound
- Alkyl chloride
- Alkyl halide
- 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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