acetyldigitoxin-α (CHEM043527)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:00:49 UTC
Update Date2016-11-09 01:22:56 UTC
Accession NumberCHEM043527
Identification
Common Nameacetyldigitoxin-α
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-4-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetic acidGenerator
Chemical FormulaC43H66O15
Average Molecular Mass822.986 g/mol
Monoisotopic Mass822.440 g/mol
CAS Registry Number5511-98-8
IUPAC Name6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate
Traditional Name6-({6-[(6-{[11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxyoxan-2-yl)methoxy]-4-hydroxy-2-methyloxan-3-yl}oxy)-3-hydroxy-2-methyloxan-4-yl acetate
SMILESCC1OC(CC(OC(C)=O)C1O)OC1C(O)CC(OCC2CC(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4=CC(=O)OC4)C3)O2)OC1C
InChI IdentifierInChI=1S/C43H66O15/c1-21-39(49)33(55-23(3)44)18-38(53-21)58-40-22(2)54-36(17-32(40)46)52-20-28-14-26(45)15-37(57-28)56-27-8-10-41(4)25(13-27)6-7-30-31(41)16-34(47)42(5)29(9-11-43(30,42)50)24-12-35(48)51-19-24/h12,21-22,25-34,36-40,45-47,49-50H,6-11,13-20H2,1-5H3
InChI KeyKIOXJNPWRPISHM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • 12-hydroxysteroid
  • 14-hydroxysteroid
  • Hydroxysteroid
  • O-glycosyl compound
  • Disaccharide
  • Glycosyl compound
  • 2-furanone
  • Oxane
  • Dicarboxylic acid or derivatives
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Cyclic alcohol
  • Dihydrofuran
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP1.72ALOGPS
logP2.45ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.15ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area209.13 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity202.83 m³·mol⁻¹ChemAxon
Polarizability89.79 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0c09-0005003940-9b78fd78f6556aac7f72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ec-0209024300-90c1e4c5f52f13c243d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0409023200-3510529e882df208be1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fmi-3108012970-446b79f7310cf8aba43aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-4609332320-51ca62630c05b0fec248Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4205910000-b4f9cbc73310a28eea2cSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID91545
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available