| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 01:41:16 UTC |
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| Updated at | 2022-09-05 01:41:16 UTC |
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| NP-MRD ID | NP0205712 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r,3as,5as,5br,8s,9ar,10r,10as,10bs)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(2z)-6-methylhept-2-en-2-yl]-dodecahydro-1h-cyclopenta[a]fluoren-8-yl acetate |
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| Description | (3R,3aS,5aS,5bR,8S,9aR,10R,10aS,10bS)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(2Z)-6-methylhept-2-en-2-yl]-hexadecahydrocyclopenta[a]fluoren-8-yl acetate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (3R,3aS,5aS,5bR,8S,9aR,10R,10aS,10bS)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(2Z)-6-methylhept-2-en-2-yl]-hexadecahydrocyclopenta[a]fluoren-8-yl acetate. |
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| Structure | CC(C)CC\C=C(\C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]1(O)[C@@H]3C=O)OC(C)=O InChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(33-20(4)31)16-29(28,32)25(26)17-30/h9,17-18,21-26,32H,7-8,10-16H2,1-6H3/b19-9-/t21-,22+,23-,24-,25+,26-,27+,28+,29+/m0/s1 |
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| Synonyms | | Value | Source |
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| (3R,3AS,5as,5BR,8S,9ar,10R,10as,10BS)-10-formyl-9a-hydroxy-3a,5b-dimethyl-3-[(2Z)-6-methylhept-2-en-2-yl]-hexadecahydrocyclopenta[a]fluoren-8-yl acetic acid | Generator |
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| Chemical Formula | C29H46O4 |
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| Average Mass | 458.6830 Da |
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| Monoisotopic Mass | 458.33961 Da |
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| IUPAC Name | (1S,2S,5R,6S,9S,10R,13S,15R,16R)-16-formyl-15-hydroxy-6,10-dimethyl-5-[(2Z)-6-methylhept-2-en-2-yl]tetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadecan-13-yl acetate |
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| Traditional Name | (1S,2S,5R,6S,9S,10R,13S,15R,16R)-16-formyl-15-hydroxy-6,10-dimethyl-5-[(2Z)-6-methylhept-2-en-2-yl]tetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadecan-13-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC\C=C(\C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@]1(O)[C@@H]3C=O)OC(C)=O |
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| InChI Identifier | InChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-14-27(22,23)5)28(6)15-12-21(33-20(4)31)16-29(28,32)25(26)17-30/h9,17-18,21-26,32H,7-8,10-16H2,1-6H3/b19-9-/t21-,22+,23-,24-,25+,26-,27+,28+,29+/m0/s1 |
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| InChI Key | RQCLRMSTYGDMJY-YCHFQDFJSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive 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 | Sesquiterpenoids |
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| Direct Parent | Sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Sesquiterpenoid
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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