GD116219

Name:

5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-{[10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

Formula:

C54H88O25

Smiles:

CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC1(CO)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O

Sugarmoiety:

CC1OC(OC2C(OC3C(O)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0294083

AD46098

Formula: C30H50O5

Smiles:

CC1(CO)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O

HBA:	5	RingCount:	5
HBD:	5	FractionCSP3:	0.93
AlogP:	4.06	Num_rotatable_bonds:	2
MolWt:	490.73	Num_heavy_atoms:	35
TPSA:	101.15	NumAromaticRings:	0