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Home> Encyclopedia > Hot Product Listed 6   > 6-Carbaoxytocin,1-(3-mercaptopropanoic acid)-2-(4-ethyl-L-phenylalanine)- (9CI)
68912-13-0 structure

6-Carbaoxytocin,1-(3-mercaptopropanoic acid)-2-(4-ethyl-L-phenylalanine)- (9CI)

CAS No.:68912-13-0
Molecular Weight:206.28082
Molecular Formula:C15H22O2 (isomer)
Names and Identifiers
Synonyms

1-Thia-5,8,11,14,17-pentaazacycloeicosane,cyclic peptide deriv. 2-p-Ethylphenylalanine-deamino-6-carbaoxytocin nacartocin TA88W10B8Z

Inchi
InChI=1/C13H18O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h5-6,8-11,13H,2-4,7H2,1H3
Canonical Smiles
CCC(=O)OC1C=CC2C1C3CCC2C3
Properties
Density
1.57
Boiling Point
522.4°Cat760mmHg
Refractive Index
1.531
Flash Point
382.6ºC
Computational chemical data
  • Molecular Weight:206.28082g/mol
  • Molecular Formula:C15H22O2
  • Exact Mass:206.13068
  • Monoisotopic Mass:206.13068
  • Complexity:308
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:5
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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