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Record Information
Version2.0
Created at2022-09-12 14:28:36 UTC
Updated at2022-09-12 14:28:36 UTC
NP-MRD IDNP0329769
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2-dichloro-4,7,12,16,18-pentamethyl-4h,7h,12h,12ah,14ah,15h,18h,18ah,18bh-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione
Description2,2-Dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione 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. 2,2-dichloro-4,7,12,16,18-pentamethyl-4h,7h,12h,12ah,14ah,15h,18h,18ah,18bh-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione is found in Sorangium cellulosum. 2,2-Dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H32Cl2O4
Average Mass479.4400 Da
Monoisotopic Mass478.16776 Da
IUPAC Name2,2-dichloro-4,7,12,16,18-pentamethyl-1H,2H,3H,4H,5H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione
Traditional Name2,2-dichloro-4,7,12,16,18-pentamethyl-4H,7H,12H,12aH,14aH,15H,18H,18aH,18bH-naphtho[1,2-g]oxacyclotetradecane-1,3,5-trione
CAS Registry NumberNot Available
SMILES
CC1C=C(C)CC2C=CC3C(C12)C(=O)C(Cl)(Cl)C(=O)C(C)C(=O)OC(C)\C=C\C=CC3C
InChI Identifier
InChI=1S/C26H32Cl2O4/c1-14-12-16(3)21-19(13-14)10-11-20-15(2)8-6-7-9-17(4)32-25(31)18(5)23(29)26(27,28)24(30)22(20)21/h6-12,15-22H,13H2,1-5H3/b8-6?,9-7+
InChI KeyRQYZFUUTQJMTMJ-WIXHIXFDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sorangium cellulosumLOTUS Database
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
  • 1,3-dicarbonyl compound
  • Alpha-haloketone
  • Alpha-chloroketone
  • Cyclic ketone
  • Lactone
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • 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
logP4.58ALOGPS
logP7.19ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity132.76 m³·mol⁻¹ChemAxon
Polarizability49.95 ųChemAxon
Number of Rings3ChemAxon
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
  1. LOTUS database [Link]