GD132262

Name:

3-[6-hydroxy-3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol

Formula:

C62H52O17

Smiles:

OCC1OC(Oc2cc(O)cc(C3c4c(cc(O)cc4C4c5c(O)cc6c7c5C(C(c5ccc(O)cc5)c5c(O)cc(O)cc5C7C(c5ccc(O)cc5)O6)C4c4ccc(O)cc4)OC3c3ccc(O)cc3)c2)C(O)C(O)C1O

Aglycone:

Oc1ccc(C2Oc3cc(O)cc(C4c5c(O)cc6c7c5C(C(c5ccc(O)cc5)c5c(O)cc(O)cc5C7C(c5ccc(O)cc5)O6)C4c4ccc(O)cc4)c3C2c2cc(O)cc(O)c2)cc1

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0254068

AD53540

Formula: C56H42O12

Smiles:

Oc1ccc(C2Oc3cc(O)cc(C4c5c(O)cc6c7c5C(C(c5ccc(O)cc5)c5c(O)cc(O)cc5C7C(c5ccc(O)cc5)O6)C4c4ccc(O)cc4)c3C2c2cc(O)cc(O)c2)cc1

HBA:	12	RingCount:	12
HBD:	10	FractionCSP3:	0.14
AlogP:	10.43	Num_rotatable_bonds:	6
MolWt:	906.94	Num_heavy_atoms:	68
TPSA:	220.76	NumAromaticRings:	8