Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:10:35 UTC |
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Updated at | 2022-09-09 22:10:35 UTC |
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NP-MRD ID | NP0291178 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,13b-pentamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-11-one |
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Description | 14-(Hydroxymethyl)-6-(2-hydroxypropan-2-yl)-1,2,9,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-15-one belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). 11a-(hydroxymethyl)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,13b-pentamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-11-one is found in Cheiropleuria bicuspis. 14-(Hydroxymethyl)-6-(2-hydroxypropan-2-yl)-1,2,9,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-15-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C1(C)CCC1C(C)(C)CCC(=O)C21CO InChI=1S/C30H50O3/c1-25(2)14-13-24(32)30(18-31)21(25)12-17-29(7)23(30)9-8-22-27(5)15-10-19(26(3,4)33)20(27)11-16-28(22,29)6/h19-23,31,33H,8-18H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O3 |
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Average Mass | 458.7270 Da |
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Monoisotopic Mass | 458.37600 Da |
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IUPAC Name | 14-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-1,2,9,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-15-one |
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Traditional Name | 14-(hydroxymethyl)-6-(2-hydroxypropan-2-yl)-1,2,9,18,18-pentamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-15-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C1(C)CCC1C(C)(C)CCC(=O)C21CO |
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InChI Identifier | InChI=1S/C30H50O3/c1-25(2)14-13-24(32)30(18-31)21(25)12-17-29(7)23(30)9-8-22-27(5)15-10-19(26(3,4)33)20(27)11-16-28(22,29)6/h19-23,31,33H,8-18H2,1-7H3 |
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InChI Key | BBVIIDWGPGCISJ-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 hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). |
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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 | Hopanoids |
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Direct Parent | Hopanoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Hopane-skeleton
- 20-hydroxysteroid
- Hydroxysteroid
- Steroid
- Tertiary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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