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151200-48-5 | 1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2R)-2-(3-furanyl)-2-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)-
CAS No: 151200-48-5 Catalog No: AG001N5U MDL No:
Product Description
Catalog Number:
AG001N5U
Chemical Name:
1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2R)-2-(3-furanyl)-2-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)-
CAS Number:
151200-48-5
Molecular Formula:
C33H46O16
Molecular Weight:
698.7087
IUPAC Name:
methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
InChI:
InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1
InChI Key:
RDANOZJKKFLLEO-KBAPQYMASA-N
SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
1250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
16
Defined Bond Stereocenter Count:
0
Exact Mass:
698.279g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
698.715g/mol
Monoisotopic Mass:
698.279g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
244A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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