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Home > Other Heterocycles > 129787-66-2
129787-66-2 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(β-D-glucopyranosyloxy)-
CAS No: 129787-66-2 Catalog No: AG000TO2 MDL No:MFCD00133328
Product Description
Catalog Number:
AG000TO2
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(β-D-glucopyranosyloxy)-
CAS Number:
129787-66-2
Molecular Formula:
C32H32O15
Molecular Weight:
656.5875
MDL Number:
MFCD00133328
IUPAC Name:
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C32H32O15/c33-11-21-23(35)25(37)27(39)30(45-21)42-13-5-7-17-19(9-13)44-20-10-14(43-31-28(40)26(38)24(36)22(12-34)46-31)6-8-18(20)32(17)16-4-2-1-3-15(16)29(41)47-32/h1-10,21-28,30-31,33-40H,11-12H2/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChI Key:
ZTOBILYWTYHOJB-LWXMCBIJSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)Oc2c(C43OC(=O)c3c4cccc3)ccc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
656.174g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
656.593g/mol
Monoisotopic Mass:
656.174g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
234A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
Literature
| Title | Journal |
|---|---|
| Screening method for inhibitors against formosan subterranean termite beta-glucosidases in vivo. | Journal of economic entomology 20050201 |
| Fluorescent flow cytometric assay: a new diagnostic tool for measuring beta-glucocerebrosidase activity in Gaucher disease. | Blood cells, molecules & diseases 20030101 |
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