GD152553

Name:

[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-[5-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Formula:

C55H46O37

Smiles:

O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(Oc2c(C(=O)OCC3(O)OC(CO)C(O)C(O)C3O)cc(O)c(O)c2O)c1

Aglycone:

COC(=O)c1cc(O)c(O)c(O)c1Oc1cc(C(=O)OC2OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O

Sugarmoiety:

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

Other Identifiers

• CNP0198904

AD60735

Formula: C49H36O31

Smiles:

COC(=O)c1cc(O)c(O)c(O)c1Oc1cc(C(=O)OC2OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c1O

HBA:	31	RingCount:	8
HBD:	17	FractionCSP3:	0.14
AlogP:	2.66	Num_rotatable_bonds:	9
MolWt:	1120.8	Num_heavy_atoms:	80
TPSA:	520.17	NumAromaticRings:	6