| 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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