| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 12:55:53 UTC |
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| Updated at | 2022-09-04 12:55:53 UTC |
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| NP-MRD ID | NP0195132 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,10s,11s,13r,14r,15r)-14-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,7-diene-5,17-dione |
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| Description | (9Beta,23E)-16alpha,20,25-Trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione belongs to the class of organic compounds known as 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. (1r,10s,11s,13r,14r,15r)-14-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,7-diene-5,17-dione is found in Luffa operculata. Based on a literature review very few articles have been published on (9beta,23E)-16alpha,20,25-Trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione. |
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| Structure | CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(=COC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C InChI=1S/C29H40O7/c1-24(2,34)12-11-20(31)29(8,35)22-18(30)13-26(5)19-10-9-16-17(15-36-23(33)25(16,3)4)28(19,7)21(32)14-27(22,26)6/h9,11-12,15,18-19,22,30,34-35H,10,13-14H2,1-8H3/b12-11+/t18-,19+,22+,26+,27-,28+,29+/m1/s1 |
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| Synonyms | | Value | Source |
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| (9b,23E)-16a,20,25-Trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione | Generator | | (9Β,23E)-16α,20,25-trihydroxy-9-methyl-19-nor-2-oxalanosta-1(10),5,23-triene-3,11,22-trione | Generator |
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| Chemical Formula | C29H40O7 |
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| Average Mass | 500.6320 Da |
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| Monoisotopic Mass | 500.27740 Da |
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| IUPAC Name | (1R,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,7-diene-5,17-dione |
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| Traditional Name | (1R,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,7-diene-5,17-dione |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(=COC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |
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| InChI Identifier | InChI=1S/C29H40O7/c1-24(2,34)12-11-20(31)29(8,35)22-18(30)13-26(5)19-10-9-16-17(15-36-23(33)25(16,3)4)28(19,7)21(32)14-27(22,26)6/h9,11-12,15,18-19,22,30,34-35H,10,13-14H2,1-8H3/b12-11+/t18-,19+,22+,26+,27-,28+,29+/m1/s1 |
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| InChI Key | WPDJPOHVLTXOFC-ZMDMVZSTSA-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 11-oxosteroids. These are steroid derivatives carrying a C=O group at the 11-position of the steroid skeleton. |
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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 | Oxosteroids |
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| Direct Parent | 11-oxosteroids |
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| Alternative Parents | |
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| Substituents | - 25-hydroxysteroid
- Steroid lactone
- 20-hydroxysteroid
- 3-oxosteroid
- 14-alpha-methylsteroid
- Hydroxysteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- 11-oxosteroid
- 2-oxasteroid
- Naphthopyran
- Naphthalene
- Dihydropyranone
- Acyloin
- Pyran
- Acryloyl-group
- Alpha-hydroxy ketone
- Cyclic alcohol
- Enol ester
- Enone
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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