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Home> Hot Product Listed 1   > 12K-563S
855-19-6 structure

12K-563S

Iupac Name:[(8R,9S,10R,13S,14S,17S)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,
12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CAS No.:855-19-6
Molecular Weight:364.90616
Molecular Formula:C20H29N3O (isomer)
Names and Identifiers
Synonyms

AKOS005080532 ethyl n-(3-sulfanylidene-3h-1,2,4-dithiazol-5-yl)carbamate ethyl n-(3-thioxo-3h-1,2,4-dithiazol-5-yl)carbamate HE007091 MOLPORT-002-856-936 ZINC3104596

Inchi
InChI=1/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1
Canonical Smiles
CC(=O)OC1CCC2C1(CCC3C2CCC4=C(C(=O)CCC34C)Cl)C
Isomers Smiles
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C
Properties
Refractive Index
1.548
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 855-19-6 EC: 12K-563S ·ECHA C&L Inventory for CAS: CAS: 855-19-6 EC: 12K-563S
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:364.90616g/mol
  • Molecular Formula:C20H29N3O
  • XLogP3-AA:4.7
  • Exact Mass:364.180523
  • Monoisotopic Mass:364.180523
  • Complexity:654
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:43.4
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:6
  • 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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