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(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

(3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS: 139726-37-7

Formula: C35H44O19

SMILES: COC1=CC(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=CC3=CC(OC)=C(OC)C(OC)=C3)C(O)C(O)C2O)=CC(OC)=C1O

IUPAC: (3,4,5-trihydroxy-6-{[4-hydroxy-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

InChI: InChI=1/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3

Composition: C (54.69%), H (5.77%), O (39.54%)

Molar Mass: 768.718

Atom Count: 98

Heavy Atom Count: 54

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 9
Exact Mass 768.247679197
Formal Charge 0
FSP3 0.49
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 17
Hydrogen Bond Donor Count 7
InChIKey PMGMZCFZCYRJAG-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 182.21
Topological Polar Surface Area 268.05
Polarizability 72.09
Ring Count 4
Rotatable Bond Count 18

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