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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[[(2R)-2-hydroxy-2-phe...
122-32-7 structure

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-,(6R,7R)-

Iupac Name:2,3-di(octadec-9-enoyloxy)propyl octadec-9-enoate
CAS No.:122-32-7
Molecular Weight:885.453
Molecular Formula:C7H15IN2O (isomer)
Names and Identifiers
Synonyms

(6R,7R,2'R)-3-Acetoxymethyl-7-(2'-hydroxy-2'-phenylacetamido)ceph-3-em-4-carboxylicacid (7r)-3-(acetyloxymethyl)-7-[[(r)-hydroxyphenylacetyl]amino]cepham-3-ene-4-carboxylic acid [6r-[6alpha,7beta(r*)]]-3-(acetoxymethyl)-7-(hydroxyphenylacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,3-[(acetyloxy)methyl]-7-[[(2R)-hydroxyphenylacetyl]amino]-8-oxo-, (6R,7R)-(9CI) 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 3-[(acetyloxy)methyl]-7-[(hydroxyphenylacetyl)amino]-8-oxo-, [6R-[6a,7b(R*)]]- 7-D-Mandelamidocephalosporanic acid

Inchi
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3
InChkey
PHYFQTYBJUILEZ-UHFFFAOYSA-N
Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
Isomers Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/
C=C\CCCCCCCC
Properties
Density
1.215
Melting Point
-5.5°C
Boiling Point
489.6°Cat760mmHg
Vapour
6.66E-27mmHg at 25°C
Refractive Index
n20/D 1.470
Flash Point
292.8°C
HS Code
2916190090
Safety and Handling
Risk Statements
R11
Safety Statements
S24/25
Hazard Note
H413
Transport
UN 1282
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:885.453g/mol
  • Molecular Formula:C7H15IN2O
  • Compound Is Canonicalized:True
  • Exact Mass:884.783
  • Monoisotopic Mass:884.783
  • Complexity:1010
  • Rotatable Bond Count:53
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:78.9A^2
  • Heavy Atom Count:63
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:3
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACI ACDSCAAAAAAgAAAICAEAAAgBABIAAQACAAAFgAAKAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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