GD122554

Name:

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[7',9',13'-trimethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Formula:

C45H72O19

Smiles:

CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(COC7OC(CO)C(O)C(O)C7O)CO6)C(C)C54O)C3)OC(CO)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1C2(CCC(CO)CO2)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C21O

Sugarmoiety:

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

Other Identifiers

• CNP0222846

AD45088

Formula: C27H42O5

Smiles:

CC1C2(CCC(CO)CO2)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C21O

HBA:	5	RingCount:	6
HBD:	3	FractionCSP3:	0.93
AlogP:	3.8	Num_rotatable_bonds:	1
MolWt:	446.63	Num_heavy_atoms:	32
TPSA:	79.15	NumAromaticRings:	0