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

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

CAS: 24512-62-7

Formula: C17H24O11

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

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

InChI: InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1

Composition: C (50.50%), H (5.98%), O (43.52%)

Molar Mass: 404.368

Atom Count: 52

Heavy Atom Count: 28

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 9
Exact Mass 404.131861593
Formal Charge 0
FSP3 0.71
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 10
Hydrogen Bond Donor Count 6
InChIKey XJMPAUZQVRGFRE-AYDWLWLASA-N
Lipinski's Rule of Five
Molar Refractivity 89.79
Topological Polar Surface Area 175.37
Polarizability 36.32
Ring Count 3
Rotatable Bond Count 6

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