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205391-02-2 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(acetyloxy)-5,6-diamino-
CAS No: 205391-02-2 Catalog No: AG002A29 MDL No:MFCD05865101
Product Description
Catalog Number:
AG002A29
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(acetyloxy)-5,6-diamino-
CAS Number:
205391-02-2
Molecular Formula:
C24H18N2O7
Molecular Weight:
446.4089
MDL Number:
MFCD05865101
IUPAC Name:
(6'-acetyloxy-5,6-diamino-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
InChI:
InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3
InChI Key:
PTSUYDXEEKDBQU-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(N)c(c2)N)ccc(c1)OC(=O)C
Properties
Complexity:
779
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.111g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
446.415g/mol
Monoisotopic Mass:
446.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
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