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Record Information
Version2.0
Created at2022-09-06 10:41:02 UTC
Updated at2022-09-06 10:41:02 UTC
NP-MRD IDNP0230279
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,6-dibenzyl-8-hydroxy-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododec-7-ene-2,5,10-trione
Description3,6-Dibenzyl-8-hydroxy-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododec-7-ene-2,5,10-trione belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 3,6-dibenzyl-8-hydroxy-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododec-7-ene-2,5,10-trione is found in Stereocaulon alpinum. 3,6-Dibenzyl-8-hydroxy-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododec-7-ene-2,5,10-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H36N2O5
Average Mass492.6160 Da
Monoisotopic Mass492.26242 Da
IUPAC Name3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone
Traditional Name3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone
CAS Registry NumberNot Available
SMILES
CCCC1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)C(=O)C1C
InChI Identifier
InChI=1S/C29H36N2O5/c1-5-12-25-19(2)26(32)20(3)27(33)30-23(17-21-13-8-6-9-14-21)28(34)31(4)24(29(35)36-25)18-22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,5,12,17-18H2,1-4H3,(H,30,33)
InChI KeyPKKZNSZCFXCHRE-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Stereocaulon alpinumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentCyclic depsipeptides
Alternative Parents
Substituents
  • Cyclic depsipeptide
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolactam
  • Macrolide
  • Alpha-amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Cyclic carboximidic acid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Lactam
  • Lactone
  • Cyclic ketone
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP4.2ALOGPS
logP5.02ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.24ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area92.78 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity136.87 m³·mol⁻¹ChemAxon
Polarizability53.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]