GD129067

Name:

9,10,11,20,21,22-hexahydroxy-3-(28-hydroxy-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonacosyl)-14-(21-hydroxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}docosyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione

Formula:

C81H150O28

Smiles:

CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCCC(CCCCCC(C)O)OC3OC(CO)C(O)C(O)C3O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O)OC1OC(CO)C(O)C(O)C1O

Aglycone:

CC(O)CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCCC(O)CCCCCC(C)O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O

Sugarmoiety:

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

Other Identifiers

• CNP0339373

AD52279

Formula: C69H130O18

Smiles:

CC(O)CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCCC(O)CCCCCC(C)O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O

HBA:	18	RingCount:	3
HBD:	10	FractionCSP3:	0.97
AlogP:	11.29	Num_rotatable_bonds:	49
MolWt:	1247.78	Num_heavy_atoms:	87
TPSA:	291.82	NumAromaticRings:	0