GD120168

Name:

(6-hydroxy-14-{[4-hydroxy-5-(sulfooxy)-3-[(3,4,5-trihydroxy-6-methyloxan-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-en-16-yl)oxidanesulfonic acid

Formula:

C44H72O24S2

Smiles:

CC(CCC1(O)OC2CC3C4CC=C5CC(OS(=O)(=O)O)CC(OC6OCC(OS(=O)(=O)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.O=S(=O)(O)O

Sugarmoiety:

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

Other Identifiers

• CNP0345185

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

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