Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:10:11 UTC |
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Updated at | 2022-09-07 21:10:11 UTC |
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NP-MRD ID | NP0256367 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-{4,7,11-trihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl}pentanoate |
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Description | Methyl 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[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. Methyl 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl}pentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O InChI=1S/C28H42O7/c1-14(8-9-20(32)35-7)15-12-19(31)28(6)21-16(29)13-17-25(2,3)18(30)10-11-26(17,4)22(21)23(33)24(34)27(15,28)5/h14-18,24,29-30,34H,8-13H2,1-7H3 |
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Synonyms | Value | Source |
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Methyl 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}pentanoic acid | Generator | Methyl 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid | Generator |
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Chemical Formula | C28H42O7 |
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Average Mass | 490.6370 Da |
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Monoisotopic Mass | 490.29305 Da |
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IUPAC Name | methyl 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate |
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Traditional Name | methyl 4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CCC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O |
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InChI Identifier | InChI=1S/C28H42O7/c1-14(8-9-20(32)35-7)15-12-19(31)28(6)21-16(29)13-17-25(2,3)18(30)10-11-26(17,4)22(21)23(33)24(34)27(15,28)5/h14-18,24,29-30,34H,8-13H2,1-7H3 |
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InChI Key | MKRUQZJVIBXVNG-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 | 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
- Trihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 11-oxosteroid
- 15-oxosteroid
- Oxosteroid
- 7-hydroxysteroid
- Steroid
- Fatty acid methyl ester
- Cyclohexenone
- Fatty acid ester
- Fatty acyl
- Methyl ester
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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