Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 05:05:50 UTC |
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Updated at | 2022-09-09 05:05:50 UTC |
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NP-MRD ID | NP0279634 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2s,3s,4's,6s,8s,9r,11s,12s,13s,15r,17r,18s,20s,21r)-8-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1²,²⁰.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²¹]tricosane-18,2'-oxolan]-9-yl acetate |
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Description | (1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-8-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1²,²⁰.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²¹]Tricosane-18,2'-oxolane]-9-yl acetate belongs to the class of organic compounds known as furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety. (1r,2s,3s,4's,6s,8s,9r,11s,12s,13s,15r,17r,18s,20s,21r)-8-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1²,²⁰.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²¹]tricosane-18,2'-oxolan]-9-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-8-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1²,²⁰.0¹,¹⁵.0³,¹².0⁶,¹¹.0¹⁷,²¹]Tricosane-18,2'-oxolane]-9-yl acetate. |
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Structure | C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@@H](C[C@]6(C)[C@H]5[C@@H]5C[C@@]44[C@H](O5)O[C@]2(C)[C@@H]34)OC(C)=O)OC1(C)C InChI=1S/C30H44O7/c1-14-11-30(37-26(14,3)4)28(6)24-20(35-30)10-18-17-8-7-16-9-19(32)21(33-15(2)31)12-27(16,5)23(17)22-13-29(18,24)25(34-22)36-28/h14,16-25,32H,7-13H2,1-6H3/t14-,16-,17-,18-,19-,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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(1R,2S,3S,4's,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-8-Hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1,.0,.0,.0,.0,]tricosane-18,2'-oxolane]-9-yl acetic acid | Generator |
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Chemical Formula | C30H44O7 |
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Average Mass | 516.6750 Da |
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Monoisotopic Mass | 516.30870 Da |
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IUPAC Name | (1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-8-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,2'-oxolane]-9-yl acetate |
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Traditional Name | (1R,2S,3S,4'S,6S,8S,9R,11S,12S,13S,15R,17R,18S,20S,21R)-8-hydroxy-4',5',5',11,17-pentamethyl-14,16,19-trioxaspiro[heptacyclo[11.8.1.1^{2,20}.0^{1,15}.0^{3,12}.0^{6,11}.0^{17,21}]tricosane-18,2'-oxolane]-9-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@@H](C[C@]6(C)[C@H]5[C@@H]5C[C@@]44[C@H](O5)O[C@]2(C)[C@@H]34)OC(C)=O)OC1(C)C |
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InChI Identifier | InChI=1S/C30H44O7/c1-14-11-30(37-26(14,3)4)28(6)24-20(35-30)10-18-17-8-7-16-9-19(32)21(33-15(2)31)12-27(16,5)23(17)22-13-29(18,24)25(34-22)36-28/h14,16-25,32H,7-13H2,1-6H3/t14-,16-,17-,18-,19-,20-,21+,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1 |
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InChI Key | GIQOODMPBMWXNU-JWHMADTLSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 furospirostanes and derivatives. These are heterocyclic steroids containing a furospirostane moiety, which a skeleton characterized by the presence of a 1,6-dioxaspiro[4.4]Nonane ring system and an androstane moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Furospirostanes and derivatives |
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Direct Parent | Furospirostanes and derivatives |
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Alternative Parents | |
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Substituents | - Furospirostane-skeleton
- Triterpenoid
- Spirostane skeleton
- Steroid ester
- Furofuran
- Ketal
- Oxepane
- Monosaccharide
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- 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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