Np mrd loader

Record Information
Version2.0
Created at2024-09-16 05:02:21 UTC
Updated at2024-09-25 11:23:43 UTC
NP-MRD IDNP0341813
Natural Product DOIhttps://doi.org/10.57994/3299
Secondary Accession NumbersNone
Natural Product Identification
Common Nameparaisariamide H
DescriptionParaisariamide H belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on paraisariamide H.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC37H67N7O7
Average Mass721.9850 Da
Monoisotopic Mass721.51020 Da
IUPAC Name(3S,6S,9S,12S,15R,18R,21R)-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
Traditional Name(3S,6S,9S,12S,15R,18R,21R)-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
CAS Registry NumberNot Available
SMILES
[H][C@@]1(NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC1=O)[C@@H](C)CC)[C@@H](C)CC
InChI Identifier
InChI=1S/C37H67N7O7/c1-16-22(7)29-33(47)40-30(23(8)17-2)37(51)43(14)26(11)35(49)44(15)28(19-21(5)6)32(46)38-27(18-20(3)4)36(50)42(13)25(10)34(48)41(12)24(9)31(45)39-29/h20-30H,16-19H2,1-15H3,(H,38,46)(H,39,45)(H,40,47)/t22-,23-,24+,25-,26-,27-,28-,29+,30+/m0/s1
InChI KeyQIUHDPGVIWHYAI-POHLFDDRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)rmtehan@utica.eduUtica University, Oregon State UniversityRichard Tehan2024-09-16View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
insignis
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Leucine or derivatives
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Fatty acyl
  • N-acyl-amine
  • Fatty amide
  • Tertiary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP2.31ChemAxon
pKa (Strongest Acidic)11.99ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area168.54 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity195.21 m³·mol⁻¹ChemAxon
Polarizability79.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References