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1221178-16-0 | 2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)-6-(β-D-glucopyranosyloxy)-1,4,6,6a,9,10,10a,10b-octahydro-9-hydroxy-6a,10b-dimethyl-4-oxo-, methyl ester, (2S,6S,6aR,9R,10aS,10bS)-
CAS No: 1221178-16-0 Catalog No: AG0016SQ MDL No:
Product Description
Catalog Number:
AG0016SQ
Chemical Name:
2H-Naphtho[2,1-c]pyran-7-carboxylic acid, 2-(3-furanyl)-6-(β-D-glucopyranosyloxy)-1,4,6,6a,9,10,10a,10b-octahydro-9-hydroxy-6a,10b-dimethyl-4-oxo-, methyl ester, (2S,6S,6aR,9R,10aS,10bS)-
CAS Number:
1221178-16-0
Molecular Formula:
C27H34O12
Molecular Weight:
550.5517
IUPAC Name:
methyl (2S,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,9,10,10a-hexahydrobenzo[f]isochromene-7-carboxylate
InChI:
InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
InChI Key:
CGKGCFDWGXCUDW-CGNVXPGMSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
550.205g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
550.557g/mol
Monoisotopic Mass:
550.205g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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