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Home> Hot Product Listed Z   > ZINC19506453
1175-06-0 structure

ZINC19506453

Iupac Name:(3S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CAS No.:1175-06-0
Molecular Weight:402.663
Molecular Formula:C16H14FN3O3 (isomer)
Names and Identifiers
Synonyms

3-[3-(1h-imidazol-1-yl)propanamido]benzoic acid AC1Q7324 AKOS000189444 EN300-45107 MOLPORT-004-346-725 NE38729

Inchi
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
InChkey
JQMQKOQOLPGBBE-ZNCJEFCDSA-N
Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
Isomers Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3
(CC[C@@H](C4)O)C)C
Properties
Melting Point
140-142 °C
Refractive Index
1.51
Safety and Handling
Risk Statements
R24/25
Safety Statements
S24/25
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

Computational chemical data
  • Molecular Weight:402.663g/mol
  • Molecular Formula:C16H14FN3O3
  • Compound Is Canonicalized:True
  • Exact Mass:402.35
  • Monoisotopic Mass:402.35
  • Complexity:612
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgAI AIAQAAAAAAAAAAAAAAEAAAAAEBIAAAAAQAAEAAAAAAGKyPCPgAAAAAAAAADAAAYAACAAAQAACAAA AA==
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  • Tel:86-571-87396430
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  • Fax:+1-(858)-552 0999
 
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