| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:06:53 UTC |
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| Updated at | 2022-09-12 14:06:53 UTC |
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| NP-MRD ID | NP0329588 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4,18-bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate |
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| Description | 4,18-Bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl 2-methylbutanoate 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. 4,18-bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate is found in Consolida glandulosa. 4,18-Bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-3-yl 2-methylbutanoate is a very strong basic compound (based on its pKa). |
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| Structure | CCC(C)C(=O)OC1CC23C4C5CC67CC(=C)C(C(O)C6(O)C2N5CC4(C)C1OC(C)=O)C(O)C37OC(C)=O InChI=1S/C29H39NO9/c1-7-12(2)23(35)38-17-10-27-19-16-9-26-8-13(3)18(21(34)29(26,27)39-15(5)32)20(33)28(26,36)24(27)30(16)11-25(19,6)22(17)37-14(4)31/h12,16-22,24,33-34,36H,3,7-11H2,1-2,4-6H3 |
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| Synonyms | | Value | Source |
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| 4,18-Bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0,.0,.0,.0,.0,]nonadecan-3-yl 2-methylbutanoic acid | Generator | | 4,18-Bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoic acid | Generator |
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| Chemical Formula | C29H39NO9 |
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| Average Mass | 545.6290 Da |
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| Monoisotopic Mass | 545.26248 Da |
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| IUPAC Name | 4,18-bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate |
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| Traditional Name | 4,18-bis(acetyloxy)-9,10,19-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl 2-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C(=O)OC1CC23C4C5CC67CC(=C)C(C(O)C6(O)C2N5CC4(C)C1OC(C)=O)C(O)C37OC(C)=O |
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| InChI Identifier | InChI=1S/C29H39NO9/c1-7-12(2)23(35)38-17-10-27-19-16-9-26-8-13(3)18(21(34)29(26,27)39-15(5)32)20(33)28(26,36)24(27)30(16)11-25(19,6)22(17)37-14(4)31/h12,16-22,24,33-34,36H,3,7-11H2,1-2,4-6H3 |
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| InChI Key | NGOALRAWGUHGGI-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 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
- Azaspirodecane
- Quinolizidine
- Indole or derivatives
- Indolizidine
- Alkaloid or derivatives
- Isoindoline
- Isoindole or derivatives
- Tricarboxylic acid or derivatives
- Azepane
- Fatty acid ester
- Fatty acyl
- Piperidine
- N-alkylpyrrolidine
- Pyrrolidine
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- 1,2-aminoalcohol
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Amine
- Organooxygen 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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