GD010596

Name:

SYNAPTOSIDE A1

Formula:

C60H90O32S

Smiles:

CO[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4[C@H](O[C@@H]5CC[C@]6(C)C7=C(C(=O)C[C@H]6C5(C)C)[C@]5(C)CC[C@@H]6[C@](C)(CC(=O)CC(C)C)OC(=O)[C@@]65CC7)OC[C@H](O[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@@H](C(=O)[O-])[C@H]1O

Aglycone:

CC(C)CC(=O)CC1(C)OC(=O)C23CCC4=C(C(=O)CC5C4(C)CCC(O)C5(C)C)C2(C)CCC13.COS(=O)(=O)[O-]

Sugarmoiety:

COC1C(O)C(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(OC5OC(O)C(O)C(O)C5O)C4O)C(O)C3O)C2O)OC(C(=O)O)C1O

Other Identifiers

• CHEMBL443131

AD00581

Formula: CH3O4S

Smiles:

COS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.91	Num_rotatable_bonds:	1
MolWt:	111.1	Num_heavy_atoms:	6
TPSA:	66.43	NumAromaticRings:	0

AD08163

Formula: C30H44O5

Smiles:

CC(C)CC(=O)CC1(C)OC(=O)C23CCC4=C(C(=O)CC5C4(C)CCC(O)C5(C)C)C2(C)CCC13

HBA:	5	RingCount:	5
HBD:	1	FractionCSP3:	0.83
AlogP:	5.58	Num_rotatable_bonds:	4
MolWt:	484.68	Num_heavy_atoms:	35
TPSA:	80.67	NumAromaticRings:	0