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6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

CAS: 53452-16-7

Formula: C32H38O19

SMILES: OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

IUPAC: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

InChI: InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,2

Composition: C (52.89%), H (5.27%), O (41.83%)

Molar Mass: 726.637

Atom Count: 89

Heavy Atom Count: 51

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 14
Exact Mass 726.200729004
Formal Charge 0
FSP3 0.53
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 19
Hydrogen Bond Donor Count 12
InChIKey GYIKGLVKALOGDP-HLEFUGOVSA-N
Lipinski's Rule of Five
Molar Refractivity 164.63
Topological Polar Surface Area 315.21
Polarizability 65.76
Ring Count 6
Rotatable Bond Count 8

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