Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed M   > MYJZQOHLSJFXDS-UHFFFAOYSA-N
630-67-1 structure

MYJZQOHLSJFXDS-UHFFFAOYSA-N

Iupac Name:sodium;3-[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-oxoethoxy]carbonylbenzenesulfonate
CAS No.:630-67-1
Molecular Weight:566.597
Molecular Formula:C16H20FNO3 (isomer)
Names and Identifiers
Synonyms

6-bromo-4-methyl-3-nitroquinoline AKOS015940566 BG01244626 mfcd12761249 SCHEMBL1557518 ZINC72204046

Inchi
InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/t20-,21-,22-,24+,26-,27-,28-;/m0./s1
InChkey
RWFZSORKWFPGNE-VDYYWZOJSA-M
Canonical Smiles
CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)[O-])O)CCC5=CC(=O)C=CC35C)O.[Na+]
Properties
Alpha
D20 +170° (water)
Computational chemical data
  • Molecular Weight:566.597g/mol
  • Molecular Formula:C16H20FNO3
  • Compound Is Canonicalized:True
  • Exact Mass:566.159
  • Monoisotopic Mass:566.159
  • Complexity:1210
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:167A^2
  • Heavy Atom Count:39
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB4PCBAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGgQACAAAD1Sg2AIyCYAABgKI AqDSCHJCAEAkAAAIiBlACMgINjKANRyCcQAlwAEIqYfIzPDPgAAAgAAAAADAAAcAADAAAYAADAAA AA==
Recommended Suppliers
  • Tel:86-22-23709100
  • Fax:86-22-23709700
Recommended Suppliers
  • Tel:86-22-23709100
  • Fax:86-22-23709700
 
<