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127882-83-1 | Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[(4-hydroxyphenyl)thio]-, (5R,5aR,8aR,9S)-
CAS No: 127882-83-1 Catalog No: AG000XIC MDL No:
Product Description
Catalog Number:
AG000XIC
Chemical Name:
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-9-[(4-hydroxyphenyl)thio]-, (5R,5aR,8aR,9S)-
CAS Number:
127882-83-1
Molecular Formula:
C27H24O8S
Molecular Weight:
508.5397
IUPAC Name:
(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-hydroxyphenyl)sulfanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
InChI:
InChI=1S/C27H24O8S/c1-31-21-7-13(8-22(32-2)25(21)29)23-16-9-19-20(35-12-34-19)10-17(16)26(18-11-33-27(30)24(18)23)36-15-5-3-14(28)4-6-15/h3-10,18,23-24,26,28-29H,11-12H2,1-2H3/t18-,23+,24-,26+/m0/s1
InChI Key:
LMBVICULWBZMLW-DLTDCEFJSA-N
SMILES:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)Sc1ccc(cc1)O
Properties
Complexity:
776
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
508.119g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
508.541g/mol
Monoisotopic Mass:
508.119g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method. | Journal of medicinal chemistry 20020523 |
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