Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 00:48:18 UTC |
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Updated at | 2022-09-12 00:48:18 UTC |
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NP-MRD ID | NP0322177 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(c-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid |
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Description | {[8,19-Bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid. |
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Structure | CC1CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C1OC(O)=N InChI=1S/C38H56Br2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48) |
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Synonyms | Value | Source |
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{[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate | Generator |
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Chemical Formula | C38H56Br2N2O8 |
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Average Mass | 828.6800 Da |
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Monoisotopic Mass | 826.24034 Da |
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IUPAC Name | {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid |
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Traditional Name | {[8,19-bis(4-bromobutyl)-10,21,24,26-tetrahydroxy-13-(C-hydroxycarbonimidoyloxy)-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C(OC(O)=N)C(C)CCCCC(CCCCBr)C2=C(O)C=C(C=C2O)C1OC(O)=N |
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InChI Identifier | InChI=1S/C38H56Br2N2O8/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48) |
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InChI Key | WRARFMLYIOUCLD-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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Carbamic acid ester
- Carbonic acid derivative
- Polyol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl bromide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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