GD131719

Name:

2-({4,5-dihydroxy-6-[(3-hydroxy-6-{[7-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-2-methyloxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Formula:

C57H92O27

Smiles:

CC(CC=C1OC2CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1(C)O)COC1OC(CO)C(O)C(O)C1O

Aglycone:

CC(CO)CC=C1OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1(C)O

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0318690

AD48214

Formula: C27H42O4

Smiles:

CC(CO)CC=C1OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1(C)O

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.85
AlogP:	4.59	Num_rotatable_bonds:	3
MolWt:	430.63	Num_heavy_atoms:	31
TPSA:	69.92	NumAromaticRings:	0