Np mrd loader

Record Information
Version2.0
Created at2022-09-12 09:40:49 UTC
Updated at2022-09-12 09:40:49 UTC
NP-MRD IDNP0327260
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r,7s,10s,14s)-7,14-diheptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione
Description(3R,7S,10S,14S)-7,14-diheptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on (3R,7S,10S,14S)-7,14-diheptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H46N2O8
Average Mass514.6600 Da
Monoisotopic Mass514.32542 Da
IUPAC Name(3R,7S,10S,14S)-7,14-diheptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione
Traditional Name(3R,7S,10S,14S)-7,14-diheptyl-5,12-dihydroxy-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradeca-4,11-diene-2,9-dione
CAS Registry NumberNot Available
SMILES
CCCCCCC[C@H]1CC(O)=N[C@@H](CO)C(=O)O[C@@H](CCCCCCC)CC(O)=N[C@H](CO)C(=O)O1
InChI Identifier
InChI=1S/C26H46N2O8/c1-3-5-7-9-11-13-19-15-23(31)27-22(18-30)26(34)36-20(14-12-10-8-6-4-2)16-24(32)28-21(17-29)25(33)35-19/h19-22,29-30H,3-18H2,1-2H3,(H,27,31)(H,28,32)/t19-,20-,21-,22+/m0/s1
InChI KeyNMEMNUVHBNAERZ-MYGLTJDJSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Alpha-amino acid ester
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Cyclic carboximidic acid
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • 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
logP4.52ChemAxon
pKa (Strongest Acidic)4.9ChemAxon
pKa (Strongest Basic)2.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area158.24 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity133.73 m³·mol⁻¹ChemAxon
Polarizability58.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
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 Compound162856634
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]