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151200-49-6 | 1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2R)-2-(3-furanyl)-2-(β-D-glucopyranosyloxy)ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)-
CAS No: 151200-49-6 Catalog No: AG001N5T MDL No:
Product Description
Catalog Number:
AG001N5T
Chemical Name:
1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2R)-2-(3-furanyl)-2-(β-D-glucopyranosyloxy)ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)-
CAS Number:
151200-49-6
Molecular Formula:
C27H36O11
Molecular Weight:
536.5681
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-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate
InChI:
InChI=1S/C27H36O11/c1-26(15-9-19(38-24(15)33)27(2)14(23(32)34-3)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26+,27-/m0/s1
InChI Key:
ZXGKLWUOGQDOTD-IYIXDXQLSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@@H](c2cocc2)C[C@]2(C)[C@H]3C[C@@H]([C@@]4([C@H]2CCC=C4C(=O)OC)C)OC3=O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
953
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
536.226g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
536.574g/mol
Monoisotopic Mass:
536.226g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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