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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Hormones and synthetic substitutes  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Antibiotic and antimicrobial agents
HHYJSWADRNTEKA-UHFFFAOYSA-N structure
HHYJSWADRNTEKA-UHFFFAOYSA-N structure

HHYJSWADRNTEKA-UHFFFAOYSA-N

Iupac Name:[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CAS No.:73771-04-7
Molecular Weight:488.58
1. Names and Identifiers
1.1 Name
HHYJSWADRNTEKA-UHFFFAOYSA-N
1.2 Synonyms

1h-2-benzopyran-1-one, 6-bromo- 6-bromo-1h-isochromen-1-one DA-11094

1.3 CAS No.
73771-04-7
1.4 CID
6714002
1.5 Molecular Formula
C8H3F4N3O (isomer)
1.6 Inchi
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
1.7 InChkey
FNPXMHRZILFCKX-KAJVQRHHSA-N
1.8 Canonical Smiles
CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC
1.9 Isomers Smiles
CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC
2. Properties
3.1 Melting Point
110 - 112
3.2 Refractive Index
1.56
3. 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

4. Computational chemical data
  • Molecular Weight:488.58g/mol
  • Molecular Formula:C8H3F4N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:488.24101810
  • Monoisotopic Mass:488.24101810
  • Complexity:982
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:116
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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