Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 23:45:02 UTC |
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Updated at | 2022-09-05 23:45:03 UTC |
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NP-MRD ID | NP0222025 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl acetate |
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Description | 4,4,6A,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl acetate is found in Shorea robusta. 4,4,6A,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1CCC2CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C InChI=1S/C31H50O2/c1-19-9-10-22-13-17-30(7)23(27(22)20(19)2)11-12-25-29(6)16-15-26(33-21(3)32)28(4,5)24(29)14-18-31(25,30)8/h11,19-20,22,24-27H,9-10,12-18H2,1-8H3 |
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Synonyms | Value | Source |
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4,4,6a,6b,11,12,14b-Heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetic acid | Generator |
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Chemical Formula | C31H50O2 |
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Average Mass | 454.7390 Da |
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Monoisotopic Mass | 454.38108 Da |
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IUPAC Name | 4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate |
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Traditional Name | 4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4a,5,6,7,8,8a,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC1CCC2CCC3(C)C(=CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1C |
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InChI Identifier | InChI=1S/C31H50O2/c1-19-9-10-22-13-17-30(7)23(27(22)20(19)2)11-12-25-29(6)16-15-26(33-21(3)32)28(4,5)24(29)14-18-31(25,30)8/h11,19-20,22,24-27H,9-10,12-18H2,1-8H3 |
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InChI Key | ZLVFNTFGMGNHIG-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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