(5s,8s,11r,12s,15s,18s,19s,22r)-15-[3-(diaminomethylideneamino)propyl]-18-[(1e,3e,5s,6s)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19,21-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CED0138110)

Record Information
Version1.0
Creation Date2026-08-22 15:10:01 UTC
Update Date2026-08-22 15:10:01 UTC
Accession NumberCHEM216962
Identification
Common Name(5s,8s,11r,12s,15s,18s,19s,22r)-15-[3-(diaminomethylideneamino)propyl]-18-[(1e,3e,5s,6s)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19,21-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
ClassSmall Molecule
Description
(5s,8s,11r,12s,15s,18s,19s,22r)-15-[3-(diaminomethylideneamino)propyl]-18-[(1e,3e,5s,6s)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19,21-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid belongs to the hybrid peptides, a subclass of peptidomimetics within the organic compounds. With an average molecular weight of 995.20 g/mol, (5s,8s,11r,12s,15s,18s,19s,22r)-15-[3-(diaminomethylideneamino)propyl]-18-[(1e,3e,5s,6s)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19,21-pentamethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is a heavy molecule. Its chemical formula is C49H74N10O12.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC49H74N10O12
Average Molecular Mass995.200 g/mol
Monoisotopic Mass994.549 g/mol
CAS Registry Number77238-39-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C49H74N10O12/c1-26(2)23-36-45(66)57-40(48(70)71)30(6)41(62)55-35(17-14-22-52-49(50)51)44(65)54-34(19-18-27(3)24-28(4)38(60)25-33-15-12-11-13-16-33)29(5)46(67)59(10)37(47(68)69)20-21-39(61)58(9)32(8)43(64)53-31(7)42(63)56-36/h11-13,15-16,18-19,24,26,28-31,34-38,40,60H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,63)(H,57,66)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31-,34-,35-,36-,37+,38-,40+/m0/s1
InChI KeySRUWWOSWHXIIIA-UKPGNTDSSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Neuropeptide Y receptor type 4 structureClick to view 3D structureNeuropeptide Y receptor type 4P50391HumansPredicted (SEA)122.768
Click to view 3D structureSerine-threonine protein phosphatase 2A regulatory subunitQ8AWE3Gallus gallusPredicted (SEA)0.311397
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)150.95
Click to view 3D structureNeuromedin-U receptor 2Q8BZ39Mus musculusPredicted (SEA)171.813
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)773.821
Click to view 3D structureNeuropeptide FF receptor 2Q9Y5X5HumansPredicted (SEA)244.758
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)1302.34
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)1377.78
Click to view 3D structureNeuropeptide FF receptor 1Q9GZQ6HumansPredicted (SEA)242.422
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)1091.06
Inducible T-cell costimulator structureClick to view 3D structureInducible T-cell costimulatorQ9Y6W8HumansPredicted (SEA)61.2673
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)264.765
Prolactin receptor structureClick to view 3D structureProlactin receptorP16471HumansPredicted (SEA)56.5185
Click to view 3D structureProprotein convertase subtilisin/kexin type 9Q80W65Mus musculusPredicted (SEA)58.6205
C5a anaphylatoxin chemotactic receptor 1 structureClick to view 3D structureC5a anaphylatoxin chemotactic receptor 1P30993Mus musculusPredicted (SEA)192.677
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)679.546
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)574.527
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)990.398
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)391.037
Mucin-1 structureClick to view 3D structureMucin-1P15941HumansPredicted (SEA)167.064
Click to view 3D structurePhospholipid-transporting ATPase ABCA1P41233Mus musculusPredicted (SEA)166.831
Click to view 3D structureMelanocortin receptor 3P33033Mus musculusPredicted (SEA)259.082
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)276.52
Protein phosphatase 1A structureClick to view 3D structureProtein phosphatase 1AP35813HumansPredicted (SEA)0.0778492
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP26262Mus musculusPredicted (SEA)76.0587
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available