Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 06:47:04 UTC |
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Updated at | 2022-04-28 06:47:04 UTC |
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NP-MRD ID | NP0062120 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | NSC 329515 |
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Description | N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]methoxycarboximidic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]methoxycarboximidic acid. |
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Structure | CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2[C@H](C)O[C@H](C[C@H]2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)O[C@@H]2C[C@H](O[C@H]3[C@@H](C)C[C@H](C)[C@@H]4[C@@H]3C=C[C@H]3\C(C)=C/C[C@H](O[C@H]5C[C@@](C)([C@@H](NC(=O)OC)[C@@H](C)O5)[N+]([O-])=O)\C(C)=C\[C@@H]5C=C(CO)[C@H](C)C[C@]55OC(=O)C(=C5O)C(=O)[C@@]43C)O[C@@H](C)[C@@H]2O)O[C@H]1C InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,76H,18-19,22-28H2,1-14H3,(H,68,78)/b29-15-,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67-/m0/s1 |
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Synonyms | Value | Source |
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N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0,.0,.0,]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]methoxycarboximidate | Generator |
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Chemical Formula | C67H100N2O24 |
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Average Mass | 1317.5270 Da |
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Monoisotopic Mass | 1316.66660 Da |
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IUPAC Name | methyl N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]carbamate |
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Traditional Name | methyl N-[(2R,3R,4S,6R)-6-{[(1S,3R,6S,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-17-{[(2R,4R,5S,6S)-4-{[(2S,4R,5S,6S)-4-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-27-hydroxy-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]carbamate |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2[C@H](C)O[C@H](C[C@H]2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)O[C@@H]2C[C@H](O[C@H]3[C@@H](C)C[C@H](C)[C@@H]4[C@@H]3C=C[C@H]3\C(C)=C/C[C@H](O[C@H]5C[C@@](C)([C@@H](NC(=O)OC)[C@@H](C)O5)[N+]([O-])=O)\C(C)=C\[C@@H]5C=C(CO)[C@H](C)C[C@]55OC(=O)C(=C5O)C(=O)[C@@]43C)O[C@@H](C)[C@@H]2O)O[C@H]1C |
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InChI Identifier | InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,76H,18-19,22-28H2,1-14H3,(H,68,78)/b29-15-,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67-/m0/s1 |
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InChI Key | AAHYWTFSLXCSNH-ILWXQJJWSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Sesterterpenoid
- Terpene glycoside
- Macrolide
- O-glycosyl compound
- Glycosyl compound
- Oxane
- 2-furanone
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Organic nitro compound
- Secondary alcohol
- C-nitro compound
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Monocarboxylic acid or derivatives
- Ether
- Enol
- Dialkyl ether
- Carboxylic acid derivative
- Carboximidic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic zwitterion
- Primary alcohol
- Organooxygen compound
- Organonitrogen 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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