Np mrd loader

Record Information
Version2.0
Created at2022-09-07 21:26:12 UTC
Updated at2022-09-07 21:26:12 UTC
NP-MRD IDNP0256560
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,4'-dihydroxy-6,6'-dimethyl-3,3'-bis[(2s)-6-methylhept-5-en-2-yl]-[1,1'-bi(cyclohexane)]-1(6),1'(6'),3,3'-tetraene-2,2',5,5'-tetrone
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H38O6
Average Mass494.6280 Da
Monoisotopic Mass494.26684 Da
IUPAC Name4,4'-dihydroxy-6,6'-dimethyl-3,3'-bis[(2S)-6-methylhept-5-en-2-yl]-[1,1'-bi(cyclohexane)]-1(6),1'(6'),3,3'-tetraene-2,2',5,5'-tetrone
Traditional Name4,4'-dihydroxy-6,6'-dimethyl-3,3'-bis[(2S)-6-methylhept-5-en-2-yl]-[1,1'-bi(cyclohexane)]-1(6),1'(6'),3,3'-tetraene-2,2',5,5'-tetrone
CAS Registry NumberNot Available
SMILES
C[C@@H](CCC=C(C)C)C1=C(O)C(=O)C(C)=C(C1=O)C1=C(C)C(=O)C(O)=C([C@@H](C)CCC=C(C)C)C1=O
InChI Identifier
InChI=1S/C30H38O6/c1-15(2)11-9-13-17(5)21-27(33)23(19(7)25(31)29(21)35)24-20(8)26(32)30(36)22(28(24)34)18(6)14-10-12-16(3)4/h11-12,17-18,35-36H,9-10,13-14H2,1-8H3/t17-,18-/m0/s1
InChI KeyQFOBPJPOYMETCQ-ROUUACIJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP6.81ChemAxon
pKa (Strongest Acidic)5.62ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity147.04 m³·mol⁻¹ChemAxon
Polarizability55.67 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]