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MLS000755446 structure
MLS000755446 structure

MLS000755446

Iupac Name:[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] octanoate
CAS No.:85959-58-6
Molecular Weight:486.64018
1. Names and Identifiers
1.1 Name
MLS000755446
1.2 Synonyms

2-[({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)methanesulfinyl]acetic acid 2-[(2-oxo-2-{[3-(trifluoromethyl)benzyl]amino}ethyl)sulfinyl]acetic acid 5H-328S AKOS005094939 CHEMBL1505766 HMS2593G03 HMS3381C08 smr000337846

1.3 CAS No.
85959-58-6
1.4 CID
10480577
1.5 Molecular Formula
C12H8CL2N4O (isomer)
1.6 Inchi
InChI=1S/C29H42O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h12,14,16,21-23,26,31,34H,4-11,13,15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
1.7 InChkey
NDWSWWNCJPFKAB-KAQKJVHQSA-N
1.8 Canonical Smiles
CCCCCCCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)O
1.9 Isomers Smiles
CCCCCCCC(=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)O
2. Properties
3.1 Boiling Point
592.0±50.0 °C(Predicted)
3.2 Refractive Index
1.563
3. 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

4. Computational chemical data
  • Molecular Weight:486.64018g/mol
  • Molecular Formula:C12H8CL2N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:486.29813906
  • Monoisotopic Mass:486.29813906
  • Complexity:920
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:101
  • 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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Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-[(1-oxooctyl)oxy]-, (11b)- (9CI)
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Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-21-[(1-oxooctyl)oxy]-, (11b)- (9CI)
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