GD114669

Name:

(1R,8S,9R,10R,11S,12S,19R,20S,21S,22R)-9,10,11,20,21,22-Hexahydroxy-3-(18-Hydroxy-12-{[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy}Nonadecyl)-14-(20-Hydroxy-14-{[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy}Henicosyl)-2,6,13,17,23,24-Hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-Dione

Formula:

C70H128O28

Smiles:

CC(O)CCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCC(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)CCCCCC(O)CCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCC(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

• CNP0343077

AD45199

Formula: C58H108O18

Smiles:

CC(O)CCCCCC(O)CCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCC(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:	7.0	Num_rotatable_bonds:	38
MolWt:	1093.48	Num_heavy_atoms:	76
TPSA:	291.82	NumAromaticRings:	0