Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 19:58:03 UTC |
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Updated at | 2022-09-08 19:58:03 UTC |
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NP-MRD ID | NP0273066 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl (4r)-4-[(1r,3ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-3,4,7,10-tetraoxo-1h,2h,5h,5ah,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]pentanoate |
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Description | Methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]pentanoate. |
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Structure | COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3/t15-,16-,19?,26+,27-,28+/m1/s1 |
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Synonyms | Value | Source |
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Methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid | Generator |
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Chemical Formula | C28H38O6 |
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Average Mass | 470.6060 Da |
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Monoisotopic Mass | 470.26684 Da |
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IUPAC Name | methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate |
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Traditional Name | methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O |
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InChI Identifier | InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3/t15-,16-,19?,26+,27-,28+/m1/s1 |
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InChI Key | ZXYSCJISDAKHPX-BENNFSQYSA-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 | Not Available |
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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
- Bile acid, alcohol, or derivatives
- 3-oxosteroid
- 11-oxosteroid
- 14-alpha-methylsteroid
- 15-oxosteroid
- Oxosteroid
- 7-oxosteroid
- Steroid
- Fatty acid ester
- Cyclohexenone
- Fatty acid methyl ester
- Fatty acyl
- Methyl ester
- Ketone
- Carboxylic acid ester
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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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