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138355-94-9 | Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-[(4-nitrophenyl)amino]-, (3aS,4S,9R,9aR)-
CAS No: 138355-94-9 Catalog No: AG0018MO MDL No:
Product Description
Catalog Number:
AG0018MO
Chemical Name:
Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-[(4-nitrophenyl)amino]-, (3aS,4S,9R,9aR)-
CAS Number:
138355-94-9
Molecular Formula:
C28H28N2O9
Molecular Weight:
536.5299
IUPAC Name:
(3aS,4S,9R,9aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-4-(4-nitroanilino)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
InChI:
InChI=1S/C28H28N2O9/c1-35-20-11-17-18(12-21(20)36-2)26(29-15-5-7-16(8-6-15)30(33)34)19-13-39-28(32)25(19)24(17)14-9-22(37-3)27(31)23(10-14)38-4/h5-12,19,24-26,29,31H,13H2,1-4H3/t19-,24+,25-,26+/m0/s1
InChI Key:
ADFKUAKREZUYMC-QNMIOERPSA-N
SMILES:
COc1cc2[C@@H](Nc3ccc(cc3)[N+](=O)[O-])[C@H]3COC(=O)[C@@H]3[C@@H](c2cc1OC)c1cc(OC)c(c(c1)OC)O
Properties
Complexity:
849
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
536.179g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
536.537g/mol
Monoisotopic Mass:
536.179g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Anti-AIDS agents. Part 61: Anti-HIV activity of new podophyllotoxin derivatives. | Bioorganic & medicinal chemistry 20040801 |
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