GD149031

Name:

16-{[4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-2,6,8,10-tetrol

Formula:

C50H82O25

Smiles:

CC(CCC1(O)OC2CC3(O)C4CC=C5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(O)C3(C)C2(O)C1C)COC1OC(CO)C(O)C(O)C1O

Aglycone:

CC(CO)CCC1(O)OC2CC3(O)C4CC=C5CC(O)CCC5(C)C4CC(O)C3(C)C2(O)C1C

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0264231

AD59600

Formula: C27H44O7

Smiles:

CC(CO)CCC1(O)OC2CC3(O)C4CC=C5CC(O)CCC5(C)C4CC(O)C3(C)C2(O)C1C

HBA:	7	RingCount:	5
HBD:	6	FractionCSP3:	0.93
AlogP:	1.87	Num_rotatable_bonds:	4
MolWt:	480.64	Num_heavy_atoms:	34
TPSA:	130.61	NumAromaticRings:	0