[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] (9z,12e)-13-nitrooctadeca-9,12-dienoate (CHEM216719)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2026-08-22 14:51:13 UTC
Update Date2026-08-22 14:51:13 UTC
Accession NumberCHEM216719
Identification
Common Name[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] (9z,12e)-13-nitrooctadeca-9,12-dienoate
ClassSmall Molecule
Description[(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] (9z,12e)-13-nitrooctadeca-9,12-dienoate belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. This lipid-like molecule has the formula C45H75NO4. With an average molecular weight of 694.10 g/mol, [(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] (9z,12e)-13-nitrooctadeca-9,12-dienoate is a heavy molecule.
Contaminant SourcesNot Available
Contaminant TypeNot Available
Chemical Structure
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MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC45H75NO4
Average Molecular Mass694.100 g/mol
Monoisotopic Mass693.570 g/mol
CAS Registry NumberNot Available
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12E)-13-nitrooctadeca-9,12-dienoate
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C45H75NO4/c1-7-8-16-22-37(46(48)49)23-17-14-12-10-9-11-13-15-18-24-43(47)50-38-29-31-44(5)36(33-38)25-26-39-41-28-27-40(35(4)21-19-20-34(2)3)45(41,6)32-30-42(39)44/h12,14,23,25,34-35,38-42H,7-11,13,15-22,24,26-33H2,1-6H3/b14-12-,37-23+/t35-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChI KeyDBECUTYNMXMLET-QKBQTZBKSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
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
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available