Np mrd loader

Record Information
Version2.0
Created at2022-09-12 01:44:14 UTC
Updated at2022-09-12 01:44:14 UTC
NP-MRD IDNP0322768
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-ethenyl-2,3,6,10,13,17,20,21-octamethyldocosa-1,6,11,16,21-pentaene
Description10-Ethenyl-2,3,6,10,13,17,20,21-octamethyldocosa-1,6,11,16,21-pentaene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-Ethenyl-2,3,6,10,13,17,20,21-octamethyldocosa-1,6,11,16,21-pentaene is possibly neutral.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC32H54
Average Mass438.7840 Da
Monoisotopic Mass438.42255 Da
IUPAC Name10-ethenyl-2,3,6,10,13,17,20,21-octamethyldocosa-1,6,11,16,21-pentaene
Traditional Name10-ethenyl-2,3,6,10,13,17,20,21-octamethyldocosa-1,6,11,16,21-pentaene
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)CCC(C)C(C)=C)C=CC(C)(CCC=C(C)CCC(C)C(C)=C)C=C
InChI Identifier
InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3
InChI KeyYIERDWVPDSIPLW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP8.57ALOGPS
logP11.11ChemAxon
logS-7.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity150.9 m³·mol⁻¹ChemAxon
Polarizability58.01 ųChemAxon
Number of Rings0ChemAxon
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 Compound77908831
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]