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1217746-74-1 | Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-7-[(2-mercaptoethyl)methylamino]-1,2,3,10-tetramethoxy-, (7S)-
CAS No: 1217746-74-1 Catalog No: AG0015XG MDL No:
Product Description
Catalog Number:
AG0015XG
Chemical Name:
Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-7-[(2-mercaptoethyl)methylamino]-1,2,3,10-tetramethoxy-, (7S)-
CAS Number:
1217746-74-1
Molecular Formula:
C23H29NO5S
Molecular Weight:
431.5451
IUPAC Name:
(7S)-1,2,3,10-tetramethoxy-7-[methyl(2-sulfanylethyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-9-one
InChI:
InChI=1S/C23H29NO5S/c1-24(10-11-30)17-8-6-14-12-20(27-3)22(28-4)23(29-5)21(14)15-7-9-19(26-2)18(25)13-16(15)17/h7,9,12-13,17,30H,6,8,10-11H2,1-5H3/t17-/m0/s1
InChI Key:
SZSJQKUURVMRBG-KRWDZBQOSA-N
SMILES:
SCCN([C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)C
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
431.177g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
431.547g/mol
Monoisotopic Mass:
431.177g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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