Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 12:26:32 UTC |
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Updated at | 2022-09-08 12:26:32 UTC |
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NP-MRD ID | NP0267606 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,5s)-5-[(1r,4r,5s,8r,9s,12r,13s,16s,21r)-5,12,13,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,⁹.0¹⁶,²¹]docosan-8-yl]hexan-3-ol |
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Description | (22S)-29-[(R)-1-Hydroxypropyl]-9beta,25-cyclohopane 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). (3r,5s)-5-[(1r,4r,5s,8r,9s,12r,13s,16s,21r)-5,12,13,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,⁹.0¹⁶,²¹]docosan-8-yl]hexan-3-ol is found in Celtis australis. Based on a literature review very few articles have been published on (22S)-29-[(R)-1-Hydroxypropyl]-9beta,25-cyclohopane. |
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Structure | CC[C@@H](O)C[C@H](C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@]23C[C@@]22CCCC(C)(C)[C@@H]2CC[C@@]13C InChI=1S/C33H56O/c1-8-23(34)20-22(2)24-10-16-29(5)25(24)11-17-30(6)27(29)13-19-33-21-32(33)15-9-14-28(3,4)26(32)12-18-31(30,33)7/h22-27,34H,8-21H2,1-7H3/t22-,23+,24+,25-,26-,27+,29-,30+,31-,32+,33-/m0/s1 |
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Synonyms | Value | Source |
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(22S)-29-[(R)-1-Hydroxypropyl]-9b,25-cyclohopane | Generator | (22S)-29-[(R)-1-Hydroxypropyl]-9β,25-cyclohopane | Generator |
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Chemical Formula | C33H56O |
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Average Mass | 468.8100 Da |
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Monoisotopic Mass | 468.43312 Da |
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IUPAC Name | (3R,5S)-5-[(1R,4R,5S,8R,9S,12R,13S,16S,21R)-5,12,13,17,17-pentamethylhexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,9}.0^{16,21}]docosan-8-yl]hexan-3-ol |
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Traditional Name | (3R,5S)-5-[(1R,4R,5S,8R,9S,12R,13S,16S,21R)-5,12,13,17,17-pentamethylhexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,9}.0^{16,21}]docosan-8-yl]hexan-3-ol |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](O)C[C@H](C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@]23C[C@@]22CCCC(C)(C)[C@@H]2CC[C@@]13C |
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InChI Identifier | InChI=1S/C33H56O/c1-8-23(34)20-22(2)24-10-16-29(5)25(24)11-17-30(6)27(29)13-19-33-21-32(33)15-9-14-28(3,4)26(32)12-18-31(30,33)7/h22-27,34H,8-21H2,1-7H3/t22-,23+,24+,25-,26-,27+,29-,30+,31-,32+,33-/m0/s1 |
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InChI Key | IOZAQRNJDGJXGV-GXPJRPOLSA-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
- Steroid
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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