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148731-67-3 | Acetic acid, chloro-, (7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,3-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-2-yl ester (9CI)
CAS No: 148731-67-3 Catalog No: AG001L60 MDL No:
Product Description
Catalog Number:
AG001L60
Chemical Name:
Acetic acid, chloro-, (7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,3-dimethoxy-10-(methylthio)-9-oxobenzo[a]heptalen-2-yl ester (9CI)
CAS Number:
148731-67-3
Molecular Formula:
C23H24ClNO6S
Molecular Weight:
477.9578
IUPAC Name:
chloromethyl (7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalene-2-carboxylate
InChI:
InChI=1S/C23H24ClNO6S/c1-12(26)25-16-7-5-13-9-18(29-2)21(23(28)31-11-24)22(30-3)20(13)14-6-8-19(32-4)17(27)10-15(14)16/h6,8-10,16H,5,7,11H2,1-4H3,(H,25,26)/t16-/m0/s1
InChI Key:
ZSPDEGWRRUIQQA-INIZCTEOSA-N
SMILES:
ClCC(=O)Oc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)SC
Properties
Complexity:
853
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
477.101g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
477.956g/mol
Monoisotopic Mass:
477.101g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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