| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 08:59:16 UTC |
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| Updated at | 2022-09-12 08:59:16 UTC |
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| NP-MRD ID | NP0326922 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Description | 2-[(4,5-Dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]Tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gynostemma pentaphyllum. 2-[(4,5-Dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]Tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(C)(O)C12CCC(C)(O1)C1CCC3(C)C1C(CC1C4(C)CCC(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)O2 InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C41H68O13 |
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| Average Mass | 768.9820 Da |
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| Monoisotopic Mass | 768.46599 Da |
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| IUPAC Name | 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-[(4,5-dihydroxy-2-{[15-(2-hydroxypropan-2-yl)-1,2,6,6,10,18-hexamethyl-14,23-dioxahexacyclo[11.8.1.1¹⁵,¹⁸.0²,¹¹.0⁵,¹⁰.0¹⁹,²²]tricosan-7-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(O)C12CCC(C)(O1)C1CCC3(C)C1C(CC1C4(C)CCC(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)O2 |
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| InChI Identifier | InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3 |
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| InChI Key | VHGOSAQLMJSWDC-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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Dioxepane
- 1,3-dioxepane
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Primary alcohol
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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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