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Record Information
Version2.0
Created at2022-09-05 04:54:46 UTC
Updated at2022-09-05 04:54:46 UTC
NP-MRD IDNP0208054
Secondary Accession NumbersNone
Natural Product Identification
Common Name(15e)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate
Description(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]Hexadec-4-en-15-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]Hexadec-4-en-15-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate.
Structure
Thumb
Synonyms
ValueSource
(15E)-7,9,11,13,17-Pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoic acidGenerator
Chemical FormulaC57H100O12
Average Mass977.4150 Da
Monoisotopic Mass976.72148 Da
IUPAC Name(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate
Traditional Name(15E)-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,7,11,15-tetramethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-4-en-15-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)C\C(C)=C\C(O)C1(C)OC2CC1OC(=O)C=C(C)CC(C)CC(O)CC(C)C2)CC(=C)C(=C)OC
InChI Identifier
InChI=1S/C57H100O12/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-54(64)67-46(34-42(6)44(8)66-12)35-48(59)43(7)49(60)37-51(62)56(9,10)50(61)31-41(5)32-52(63)57(11)53-36-47(69-57)30-40(4)29-45(58)28-38(2)27-39(3)33-55(65)68-53/h32-33,38,40,43,45-53,58-63H,6,8,13-31,34-37H2,1-5,7,9-12H3/b39-33?,41-32+
InChI KeyUPAUPXVTMJYUNC-LJANJKOLSA-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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Fatty alcohol ester
  • Fatty acid ester
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP9.96ChemAxon
pKa (Strongest Acidic)13.42ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity277.09 m³·mol⁻¹ChemAxon
Polarizability116.84 ųChemAxon
Number of Rings2ChemAxon
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 Compound146683569
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]