Np mrd loader

Record Information
Version2.0
Created at2024-09-11 03:16:55 UTC
Updated at2024-09-11 03:16:56 UTC
NP-MRD IDNP0335797
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol
Description(3Beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. Based on a literature review very few articles have been published on (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol.
Structure
Thumb
Synonyms
ValueSource
(3b,5a,6b,9a,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diolGenerator
(3Β,5α,6β,9α,22E,24R)-5,9-epidioxyergosta-7,22-diene-3,6-diolGenerator
Chemical FormulaC28H44O4
Average Mass444.6560 Da
Monoisotopic Mass444.32396 Da
IUPAC Name8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol
Traditional Name8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-3-ene-2,16-diol
CAS Registry NumberNot Available
SMILES
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5
InChI Identifier
InChI=1/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+
InChI KeyXCRHWCBOUDKLGM-BQYQJAHWNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassErgostane steroids
Direct ParentErgostane steroids
Alternative Parents
Substituents
  • Ergostane-skeleton
  • Cyclic alcohol
  • Ortho-dioxolane
  • Dialkyl peroxide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP5.23ChemAxon
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity127.92 m³·mol⁻¹ChemAxon
Polarizability52.46 ųChemAxon
Number of Rings5ChemAxon
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