GD131555

Name:

[14-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-6-hydroxy-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-en-16-yl]oxidanesulfonic acid

Formula:

C44H72O21S

Smiles:

CC(CCC1(O)OC2CC3C4CC=C5CC(OS(=O)(=O)O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

Aglycone:

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(OS(=O)(=O)O)CC(O)C5(C)C4CCC3(C)C2C1C

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0292241

AD48238

Formula: C27H44O8S

Smiles:

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(OS(=O)(=O)O)CC(O)C5(C)C4CCC3(C)C2C1C

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.93
AlogP:	3.47	Num_rotatable_bonds:	6
MolWt:	528.71	Num_heavy_atoms:	36
TPSA:	133.52	NumAromaticRings:	0