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methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate

CAS: 64421-28-9

Formula: C17H26O11

SMILES: [H][C@]12[C@H](O)C[C@](C)(O)[C@@]1([H])[C@H](O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(=O)OC

IUPAC: methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

InChI: InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12+,13-,15+,16-,17-/m1/s1

Composition: C (50.24%), H (6.45%), O (43.31%)

Molar Mass: 406.384

Atom Count: 54

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 10
Exact Mass 406.147511657
Formal Charge 0
FSP3 0.82
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 10
Hydrogen Bond Donor Count 6
InChIKey KKSYAZCUYVRKML-IRDZEPHTSA-N
Lipinski's Rule of Five
Molar Refractivity 88.83
Topological Polar Surface Area 175.37
Polarizability 36.57
Ring Count 3
Rotatable Bond Count 5

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