GD134018

Name:

[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl 2-{[3,4,5,13,22,23-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-21-yl]oxy}-3,4,5-trihydroxybenzoate

Formula:

C48H42O33

Smiles:

O=C(OC1C(O)OC2COC(=O)c3cc(Oc4c(C(=O)OCC5(O)OC(CO)C(O)C(O)C5O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Aglycone:

COC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1

Sugarmoiety:

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

Other Identifiers

• CNP0168538

AD54220

Formula: C42H32O27

Smiles:

COC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1

HBA:	27	RingCount:	7
HBD:	15	FractionCSP3:	0.17
AlogP:	1.68	Num_rotatable_bonds:	7
MolWt:	968.69	Num_heavy_atoms:	69
TPSA:	453.41	NumAromaticRings:	5