GD133155

Name:

10-[2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-(3,4,5,6-tetrahydroxyoxan-2-yl)-16-oxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate

Formula:

C47H38O29

Smiles:

O=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1CC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3C1OC(O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1

Aglycone:

O=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1CC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3)c1cc(O)c(O)c(O)c1

Sugarmoiety:

OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0100326

AD53905

Formula: C42H30O24

Smiles:

O=C(OC1COC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1CC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)c3c2C(=O)OC1C3)c1cc(O)c(O)c(O)c1

HBA:	24	RingCount:	9
HBD:	15	FractionCSP3:	0.17
AlogP:	2.51	Num_rotatable_bonds:	3
MolWt:	918.68	Num_heavy_atoms:	66
TPSA:	425.72	NumAromaticRings:	5