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Home> Hot Product Listed P   > Pepstatin
8042-47-5 structure

Pepstatin

Iupac Name:2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
CAS No.:8042-47-5
Molecular Weight:338.696
Molecular Formula:C21H27CLO2 (isomer)
Names and Identifiers
Synonyms

Ccris 3603 Pepstatin (van)

Inchi
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H
InChkey
FFNDMZIBVDSQFI-UHFFFAOYSA-N
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]
Isomers Smiles
CCO[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4C(=
O)C)C)N(C)C)C[C@@H]1O)C
Properties
Melting Point
>350℃
Refractive Index
1.476-1.483
Safety and Handling
Risk Statements
36/37/38-41
Safety Statements
S24/25
Transport
OTH
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 100000PLUS view >
Registered companies:
Registrant / Supplier details Latest dossier received
Aceites Especiales del Mediterráneo S.A. 2016
Afton Chemical Ltd 2014
Alchemy Compliance Ltd. 2013
more >
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:338.696g/mol
  • Molecular Formula:C21H27CLO2
  • Compound Is Canonicalized:True
  • Exact Mass:338.019
  • Monoisotopic Mass:338.019
  • Complexity:380
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:122A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAAwBsAABkCI AqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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