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Thiocyanic acid, 17β-hydroxy-3,11-dioxoandrost-4-en-9-yl ester acetate (7CI) structure
Thiocyanic acid, 17β-hydroxy-3,11-dioxoandrost-4-en-9-yl ester acetate (7CI) structure

Thiocyanic acid, 17β-hydroxy-3,11-dioxoandrost-4-en-9-yl ester acetate (7CI)

Iupac Name:1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;ytterbium;dihydrate
CAS No.:81849-60-7
Molecular Weight:794.19
1. Names and Identifiers
1.1 Name
Thiocyanic acid, 17β-hydroxy-3,11-dioxoandrost-4-en-9-yl ester acetate (7CI)
1.2 CAS No.
81849-60-7
1.3 CID
132989328
1.4 Molecular Formula
C59H104N16O19 (isomer)
1.5 Inchi
InChI=1S/2C5H2F6O2.2H2O.Yb/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h2*1,12H;2*1H2;
1.6 InChkey
MHHPBTBQHUHFDW-UHFFFAOYSA-N
1.7 Canonical Smiles
C(=C(C(F)(F)F)O)C(=O)C(F)(F)F.C(=C(C(F)(F)F)O)C(=O)C(F)(F)F.O.O.[Yb]
1.8 Isomers Smiles
C(=C(C(F)(F)F)O)C(=O)C(F)(F)F.C(=C(C(F)(F)F)O)C(=O)C(F)(F)F.O.O.[Yb]
2. Properties
3.1 Precise Quality
623.93600
3.1 PSA
71.06000
3.1 logP
3.96120
3. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.1 Safety Statements
26-36/37/39
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:794.19g/mol
  • Molecular Formula:C59H104N16O19
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:625.9517935
  • Monoisotopic Mass:625.9517935
  • Complexity:527
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:76.6
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:2
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
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