Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:57:45 UTC |
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Updated at | 2022-09-12 09:57:45 UTC |
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NP-MRD ID | NP0327408 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1,6-dihydroxy-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-10-yl acetate |
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Description | 8,21-Dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-16-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1,6-dihydroxy-3-isopropyl-3a,5a,8,8,11a,13a-hexamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5bh,6h,7h,7ah,9h,10h,11h,13h,13bh-cyclopenta[a]chrysen-10-yl acetate is found in Rubia yunnanensis. 8,21-Dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-12-en-16-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)C1CC(O)C2C1(C)CCC1(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)C(CC4(C)C3=CCC21C)OC(C)=O InChI=1S/C38H62O10/c1-18(2)21-14-23(42)31-35(21,6)12-13-37(8)27-20(10-11-38(31,37)9)36(7)16-24(46-19(3)40)32(34(4,5)26(36)15-22(27)41)48-33-30(45)29(44)28(43)25(17-39)47-33/h10,18,21-33,39,41-45H,11-17H2,1-9H3 |
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Synonyms | Value | Source |
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8,21-Dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0,.0,.0,]henicos-12-en-16-yl acetic acid | Generator | 8,21-Dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-16-yl acetic acid | Generator |
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Chemical Formula | C38H62O10 |
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Average Mass | 678.9040 Da |
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Monoisotopic Mass | 678.43430 Da |
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IUPAC Name | 8,21-dihydroxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-16-yl acetate |
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Traditional Name | 8,21-dihydroxy-6-isopropyl-2,5,10,14,18,18-hexamethyl-17-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-en-16-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1CC(O)C2C1(C)CCC1(C)C3C(O)CC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)C(CC4(C)C3=CCC21C)OC(C)=O |
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InChI Identifier | InChI=1S/C38H62O10/c1-18(2)21-14-23(42)31-35(21,6)12-13-37(8)27-20(10-11-38(31,37)9)36(7)16-24(46-19(3)40)32(34(4,5)26(36)15-22(27)41)48-33-30(45)29(44)28(43)25(17-39)47-33/h10,18,21-33,39,41-45H,11-17H2,1-9H3 |
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InChI Key | IIEZTQGGXCNWOJ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| 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
- 15-hydroxysteroid
- Hydroxysteroid
- 1-hydroxysteroid
- Delta-5-steroid
- Steroid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Cyclic alcohol
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Carboxylic acid derivative
- Polyol
- Primary alcohol
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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