| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-02 15:30:06 UTC |
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| Updated at | 2022-09-02 15:30:07 UTC |
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| NP-MRD ID | NP0157990 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 17-[(4-amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate |
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| Description | 17-[(4-Amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 17-[(4-amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is found in Crambe crambe. 17-[(4-Amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is a very strong basic compound (based on its pKa). |
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| Structure | CCC1OC2(CC3CCC4(O)C(C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)C5(CCCC(C)O5)N=C(N2)N34)CCC=C1 InChI=1S/C47H84N6O7/c1-3-40-24-18-19-28-45(60-40)35-38-26-30-47(57)42(46(29-21-23-37(2)59-46)51-44(50-45)53(38)47)43(56)58-34-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-41(55)52(33-22-31-48)36-39(54)27-32-49/h18,24,37-40,42,54,57H,3-17,19-23,25-36,48-49H2,1-2H3,(H,50,51) |
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| Synonyms | | Value | Source |
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| 17-[(4-Amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0,]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylic acid | Generator | | 17-[(4-Amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylic acid | Generator |
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| Chemical Formula | C47H84N6O7 |
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| Average Mass | 845.2240 Da |
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| Monoisotopic Mass | 844.64015 Da |
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| IUPAC Name | 17-[(4-amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene-5'-carboxylate |
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| Traditional Name | 17-[(4-amino-2-hydroxybutyl)(3-aminopropyl)carbamoyl]heptadecyl 7''-ethyl-4'-hydroxy-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-7'-ene-5'-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | CCC1OC2(CC3CCC4(O)C(C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)C5(CCCC(C)O5)N=C(N2)N34)CCC=C1 |
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| InChI Identifier | InChI=1S/C47H84N6O7/c1-3-40-24-18-19-28-45(60-40)35-38-26-30-47(57)42(46(29-21-23-37(2)59-46)51-44(50-45)53(38)47)43(56)58-34-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-41(55)52(33-22-31-48)36-39(54)27-32-49/h18,24,37-40,42,54,57H,3-17,19-23,25-36,48-49H2,1-2H3,(H,50,51) |
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| InChI Key | CFKOOXUJXPFYCC-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 | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty amides |
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| Direct Parent | N-acyl amines |
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| Alternative Parents | |
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| Substituents | - 1,3-diazinane
- Hydropyrimidine
- 1,4,5,6-tetrahydropyrimidine
- N-acyl-amine
- Oxane
- 1,3-aminoalcohol
- Pyrrolidine
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid ester
- Guanidine
- Secondary alcohol
- Alkanolamine
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Amine
- Primary aliphatic amine
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Primary amine
- 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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