Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:05:23 UTC |
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Updated at | 2022-04-29 04:05:23 UTC |
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NP-MRD ID | NP0083040 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Cephalostatin 19 |
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Description | CHEMBL504202 belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Cephalostatin 19 is found in Cephalodiscus gilchristi. Based on a literature review very few articles have been published on CHEMBL504202. |
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Structure | CO[C@H]1C2=C(C[C@@H]3CC[C@@H]4[C@H](C[C@@H](O)[C@@]5(C)C4=C[C@@H]4O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]54O)[C@@]13C)N=C1C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC(=O)[C@]35CO[C@@]6(OC(C)(C)C[C@H]6O)[C@@H](C)[C@H]3CC=C45)CC1=N2 InChI=1S/C55H76N2O11/c1-26-32-14-15-33-30-12-10-28-16-37-39(21-49(28,6)34(30)18-41(60)52(32,33)25-65-54(26)42(61)22-47(3,4)67-54)56-38-17-29-11-13-31-35(50(29,7)46(64-9)45(38)57-37)19-40(59)51(8)36(31)20-44-53(51,63)27(2)55(66-44)43(62)23-48(5,24-58)68-55/h15,20,26-32,34-35,40,42-44,46,58-59,61-63H,10-14,16-19,21-25H2,1-9H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,40+,42+,43+,44-,46-,48-,49-,50-,51+,52+,53+,54+,55-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C55H76N2O11 |
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Average Mass | 941.2160 Da |
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Monoisotopic Mass | 940.54491 Da |
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IUPAC Name | (2S,3R,3''R,4'R,5S,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,20'S,26'S,27'S,30'R,33'R,34'S,35'R,39'R,42'S)-3,3'',8',10'-tetrahydroxy-5-(hydroxymethyl)-4'-methoxy-5,5',5'',5'',9',11',26',34'-octamethyldispiro[oxolane-2,12'-[13,32]dioxa-[2,23]diazundecacyclo[22.19.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,42}.0^{27,39}.0^{30,35}.0^{30,38}]tritetracontane-33',2''-oxolane]-1',3'(22'),15',23',37'-pentaen-29'-one |
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Traditional Name | (2S,3R,3''R,4'R,5S,5'S,6'S,8'R,9'R,10'S,11'S,14'S,17'R,20'S,26'S,27'S,30'R,33'R,34'S,35'R,39'R,42'S)-3,3'',8',10'-tetrahydroxy-5-(hydroxymethyl)-4'-methoxy-5,5',5'',5'',9',11',26',34'-octamethyldispiro[oxolane-2,12'-[13,32]dioxa-[2,23]diazundecacyclo[22.19.0.0^{3,22}.0^{5,20}.0^{6,17}.0^{9,16}.0^{10,14}.0^{26,42}.0^{27,39}.0^{30,35}.0^{30,38}]tritetracontane-33',2''-oxolane]-1',3'(22'),15',23',37'-pentaen-29'-one |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C2=C(C[C@@H]3CC[C@@H]4[C@H](C[C@@H](O)[C@@]5(C)C4=C[C@@H]4O[C@]6(O[C@](C)(CO)C[C@H]6O)[C@@H](C)[C@]54O)[C@@]13C)N=C1C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC(=O)[C@]35CO[C@@]6(OC(C)(C)C[C@H]6O)[C@@H](C)[C@H]3CC=C45)CC1=N2 |
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InChI Identifier | InChI=1S/C55H76N2O11/c1-26-32-14-15-33-30-12-10-28-16-37-39(21-49(28,6)34(30)18-41(60)52(32,33)25-65-54(26)42(61)22-47(3,4)67-54)56-38-17-29-11-13-31-35(50(29,7)46(64-9)45(38)57-37)19-40(59)51(8)36(31)20-44-53(51,63)27(2)55(66-44)43(62)23-48(5,24-58)68-55/h15,20,26-32,34-35,40,42-44,46,58-59,61-63H,10-14,16-19,21-25H2,1-9H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,40+,42+,43+,44-,46-,48-,49-,50-,51+,52+,53+,54+,55-/m0/s1 |
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InChI Key | CVTSMECTODZBQF-FVNBPLPQSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 oxosteroids. These are steroid derivatives carrying a C=O group attached to 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 | Oxosteroids |
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Alternative Parents | |
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Substituents | - 23-hydroxysteroid
- 12-hydroxysteroid
- Hydroxysteroid
- 12-oxosteroid
- Oxosteroid
- 17-hydroxysteroid
- Phenazine
- Ketal
- Monosaccharide
- Oxane
- Pyrazine
- Heteroaromatic compound
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Acetal
- Polyol
- Azacycle
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Primary alcohol
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxide
- 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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