Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 17:07:49 UTC |
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Updated at | 2022-09-05 17:07:49 UTC |
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NP-MRD ID | NP0216958 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methylhepta-1,6-dien-2-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl acetate |
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Description | 14-Hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,6-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methylhepta-1,6-dien-2-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl acetate is found in Santolina oblongifolia. 14-Hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,6-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=C)CCCC(=C)C1(O)CCC2(C)C1CCC1C3(C)CCC(OC(C)=O)C(C)(C)C3CCC21C InChI=1S/C32H52O3/c1-21(2)11-10-12-22(3)32(34)20-19-31(9)26(32)14-13-25-29(7)17-16-27(35-23(4)33)28(5,6)24(29)15-18-30(25,31)8/h24-27,34H,1,3,10-20H2,2,4-9H3 |
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Synonyms | Value | Source |
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14-Hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,6-dien-2-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl acetic acid | Generator | 14-Hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,6-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetic acid | Generator |
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Chemical Formula | C32H52O3 |
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Average Mass | 484.7650 Da |
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Monoisotopic Mass | 484.39165 Da |
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IUPAC Name | 14-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,6-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate |
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Traditional Name | 14-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-1,6-dien-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)CCCC(=C)C1(O)CCC2(C)C1CCC1C3(C)CCC(OC(C)=O)C(C)(C)C3CCC21C |
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InChI Identifier | InChI=1S/C32H52O3/c1-21(2)11-10-12-22(3)32(34)20-19-31(9)26(32)14-13-25-29(7)17-16-27(35-23(4)33)28(5,6)24(29)15-18-30(25,31)8/h24-27,34H,1,3,10-20H2,2,4-9H3 |
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InChI Key | POOYEBUPLHDWHD-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
- Steroid ester
- Hydroxysteroid
- 17-hydroxysteroid
- Steroid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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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