Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 20:27:43 UTC |
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Updated at | 2022-09-11 20:27:43 UTC |
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NP-MRD ID | NP0319438 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5r,8r,10s,11r,14s,16s,17s,18r)-18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.2¹¹,¹⁴.0¹,⁸.0⁵,¹⁷.0¹¹,¹⁶]icosan-6-one |
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Description | (1R,5R,8R,10S,11R,14S,16S,17S,18R)-18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.2¹¹,¹⁴.0¹,⁸.0⁵,¹⁷.0¹¹,¹⁶]Icosan-6-one belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. (1r,5r,8r,10s,11r,14s,16s,17s,18r)-18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.2¹¹,¹⁴.0¹,⁸.0⁵,¹⁷.0¹¹,¹⁶]icosan-6-one is found in Spiraea japonica. Based on a literature review very few articles have been published on (1R,5R,8R,10S,11R,14S,16S,17S,18R)-18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.2¹¹,¹⁴.0¹,⁸.0⁵,¹⁷.0¹¹,¹⁶]Icosan-6-one. |
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Structure | C[C@@]12CCC[C@]34[C@@H](O[C@H]([C@H](O)[C@H]13)[C@@]13CC[C@@H](C[C@H]41)C(=C)C3)N(CCO)C2=O InChI=1S/C22H31NO4/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(25)17(21)27-19(22)23(8-9-24)18(20)26/h13-17,19,24-25H,1,3-11H2,2H3/t13-,14-,15+,16+,17+,19+,20+,21+,22+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H31NO4 |
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Average Mass | 373.4930 Da |
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Monoisotopic Mass | 373.22531 Da |
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IUPAC Name | (1R,5R,8R,10S,11R,14S,16S,17S,18R)-18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.2^{11,14}.0^{1,8}.0^{5,17}.0^{11,16}]icosan-6-one |
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Traditional Name | (1R,5R,8R,10S,11R,14S,16S,17S,18R)-18-hydroxy-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.2^{11,14}.0^{1,8}.0^{5,17}.0^{11,16}]icosan-6-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@]12CCC[C@]34[C@@H](O[C@H]([C@H](O)[C@H]13)[C@@]13CC[C@@H](C[C@H]41)C(=C)C3)N(CCO)C2=O |
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InChI Identifier | InChI=1S/C22H31NO4/c1-12-11-21-7-4-13(12)10-14(21)22-6-3-5-20(2)16(22)15(25)17(21)27-19(22)23(8-9-24)18(20)26/h13-17,19,24-25H,1,3-11H2,2H3/t13-,14-,15+,16+,17+,19+,20+,21+,22+/m0/s1 |
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InChI Key | XVARHTVYWCXJEW-CAMOATNESA-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 atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Atisane diterpenoids |
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Alternative Parents | |
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Substituents | - Atisane diterpenoid
- Fatty n-acyl glycoside
- Isoquinolone
- Alkaloid or derivatives
- Delta-lactam
- Piperidinone
- Oxane
- Piperidine
- Tertiary carboxylic acid amide
- Cyclic alcohol
- Secondary alcohol
- Carboxamide group
- Lactam
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Alkanolamine
- Carboxylic acid derivative
- Primary alcohol
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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