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Record Information
Version2.0
Created at2022-09-02 15:30:06 UTC
Updated at2022-09-02 15:30:07 UTC
NP-MRD IDNP0157990
Secondary Accession NumbersNone
Natural Product Identification
Common Name17-[(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
Description17-[(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).
Structure
Thumb
Synonyms
ValueSource
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 acidGenerator
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 acidGenerator
Chemical FormulaC47H84N6O7
Average Mass845.2240 Da
Monoisotopic Mass844.64015 Da
IUPAC Name17-[(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
Traditional Name17-[(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
CAS Registry NumberNot Available
SMILES
CCC1OC2(CC3CCC4(O)C(C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCN)CC(O)CCN)C5(CCCC(C)O5)N=C(N2)N34)CCC=C1
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)
InChI KeyCFKOOXUJXPFYCC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Crambe crambeLOTUS Database
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
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
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.31ALOGPS
logP7.28ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.49ChemAxon
pKa (Strongest Basic)9.97ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area185.2 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity238.14 m³·mol⁻¹ChemAxon
Polarizability102.81 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85062839
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]