| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 06:51:05 UTC |
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| Updated at | 2022-09-11 06:51:05 UTC |
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| NP-MRD ID | NP0311087 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,18,21,25-tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.0¹,¹⁰.0⁴,⁹.0⁸,¹³.0¹¹,²⁰.0¹²,¹⁷]pentacosa-3,6,8,10,12,14,17,19-octaene-5,16-dione |
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| Description | 3,18,21,25-Tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.0¹,¹⁰.0⁴,⁹.0⁸,¹³.0¹¹,²⁰.0¹²,¹⁷]Pentacosa-3,6,8,10,12,14,17,19-octaene-5,16-dione belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Based on a literature review very few articles have been published on 3,18,21,25-tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.0¹,¹⁰.0⁴,⁹.0⁸,¹³.0¹¹,²⁰.0¹²,¹⁷]Pentacosa-3,6,8,10,12,14,17,19-octaene-5,16-dione. |
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| Structure | COC1C(O)=C2C(=O)C=C(OC)C3=C4C(OC)=CC(=O)C5=C4C4=C(C(OC)=C5O)C5(O)OC(C)CC1(C4=C23)C5(C)O InChI=1S/C30H28O11/c1-10-9-29-22-20-16(25(34)27(29)40-6)12(32)8-14(38-4)18(20)17-13(37-3)7-11(31)15-19(17)21(22)23(26(39-5)24(15)33)30(36,41-10)28(29,2)35/h7-8,10,27,33-36H,9H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H28O11 |
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| Average Mass | 564.5430 Da |
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| Monoisotopic Mass | 564.16316 Da |
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| IUPAC Name | 3,18,21,25-tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.0^{1,10}.0^{4,9}.0^{8,13}.0^{11,20}.0^{12,17}]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione |
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| Traditional Name | 3,18,21,25-tetrahydroxy-2,7,14,19-tetramethoxy-23,25-dimethyl-22-oxaheptacyclo[19.3.1.0^{1,10}.0^{4,9}.0^{8,13}.0^{11,20}.0^{12,17}]pentacosa-3,6,8(13),9,11(20),12(17),14,18-octaene-5,16-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1C(O)=C2C(=O)C=C(OC)C3=C4C(OC)=CC(=O)C5=C4C4=C(C(OC)=C5O)C5(O)OC(C)CC1(C4=C23)C5(C)O |
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| InChI Identifier | InChI=1S/C30H28O11/c1-10-9-29-22-20-16(25(34)27(29)40-6)12(32)8-14(38-4)18(20)17-13(37-3)7-11(31)15-19(17)21(22)23(26(39-5)24(15)33)30(36,41-10)28(29,2)35/h7-8,10,27,33-36H,9H2,1-6H3 |
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| InChI Key | UQNLULJBEWDSPV-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenanthrenes and derivatives |
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| Sub Class | Phenanthrols |
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| Direct Parent | Phenanthrols |
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| Alternative Parents | |
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| Substituents | - Phenanthrol
- Phenalen-1-one
- Phenalen
- Phenalane
- 2-naphthol
- Naphthalene
- Aryl ketone
- Anisole
- Alkyl aryl ether
- Oxane
- Vinylogous ester
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Enol
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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