GD004118

Name:

Aphelasteroside C

Formula:

C33H54O14S2

Smiles:

CC(C)[C@H](O)C(=O)C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)[C@H]4O)[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@@]4(C)C3=CC[C@@]12C

Aglycone:

CC(C)C(O)C(=O)CC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C.O=S(=O)(O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1208135
• CNP0359230

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

AD03647

Formula: C27H44O7S

Smiles:

CC(C)C(O)C(=O)CC(C)C1CCC2C3CC(O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC12C

HBA:	7	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.34	Num_rotatable_bonds:	7
MolWt:	512.71	Num_heavy_atoms:	35
TPSA:	121.13	NumAromaticRings:	0