Np mrd loader

Record Information
Version2.0
Created at2024-09-11 22:54:03 UTC
Updated at2024-09-11 22:54:03 UTC
NP-MRD IDNP0339653
Secondary Accession NumbersNone
Natural Product Identification
Common Name(22R,23R)-22,23-dihydroxy-campest-4-en-3-one
Description Based on a literature review very few articles have been published on (22R,23R)-22,23-dihydroxy-campest-4-en-3-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H46O3
Average Mass430.6730 Da
Monoisotopic Mass430.34470 Da
IUPAC Name1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Traditional Name1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3
InChI KeyPCLHVGYGQYOJEF-UHFFFAOYNA-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
logP5.66ChemAxon
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity126.99 m³·mol⁻¹ChemAxon
Polarizability52.06 ųChemAxon
Number of Rings4ChemAxon
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 ReferencesNot Available