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168648-78-0 | Benzofuro[3,2-c]quinolin-8-ol, 5,6,6a,11a-tetrahydro-3-methoxy-5-[(4-methylphenyl)sulfonyl]-9-(phenylmethoxy)-, cis- (9CI)
CAS No: 168648-78-0 Catalog No: AG001Y78 MDL No:
Product Description
Catalog Number:
AG001Y78
Chemical Name:
Benzofuro[3,2-c]quinolin-8-ol, 5,6,6a,11a-tetrahydro-3-methoxy-5-[(4-methylphenyl)sulfonyl]-9-(phenylmethoxy)-, cis- (9CI)
CAS Number:
168648-78-0
Molecular Formula:
C30H27NO6S
Molecular Weight:
529.6035
IUPAC Name:
(6aS,11aS)-3-methoxy-5-(4-methylphenyl)sulfonyl-9-phenylmethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]quinolin-8-ol
InChI:
InChI=1S/C30H27NO6S/c1-19-8-11-22(12-9-19)38(33,34)31-17-25-24-15-27(32)29(36-18-20-6-4-3-5-7-20)16-28(24)37-30(25)23-13-10-21(35-2)14-26(23)31/h3-16,25,30,32H,17-18H2,1-2H3/t25-,30-/m1/s1
InChI Key:
AVVNXCKBNDGJRE-FYBSXPHGSA-N
SMILES:
COc1ccc2c(c1)N(C[C@H]1[C@@H]2Oc2c1cc(c(c2)OCc1ccccc1)O)S(=O)(=O)c1ccc(cc1)C
NSC Number:
672588
Properties
Complexity:
895
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
529.156g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
529.607g/mol
Monoisotopic Mass:
529.156g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
93.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Stereoselective syntheses of substituted pterocarpans with anti-HIV activity, and 5-aza-/5-thia-pterocarpan and 2-aryl-2,3-dihydrobenzofuran analogues. | Bioorganic & medicinal chemistry 19961001 |
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