GD155840

Name:

Certonardoside E

Formula:

C39H66O16S

Smiles:

COC1C(OC2C(OCC(C)C(C)C=CC(C)C3CC(O)C4C3(C)CCC3C5(C)CCC(O)CC5C(O)CC34O)OCC(O)C2OS(=O)(=O)O)OCC(O)C1O

Aglycone:

CC(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)C(C)CO.O=S(=O)(O)O

Sugarmoiety:

COC1C(OC2C(O)OCC(O)C2O)OCC(O)C1O

Other Identifiers

• CNP0426708

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

AD55596

Formula: C28H48O5

Smiles:

CC(C=CC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)C(C)CO

HBA:	5	RingCount:	4
HBD:	5	FractionCSP3:	0.93
AlogP:	3.52	Num_rotatable_bonds:	5
MolWt:	464.69	Num_heavy_atoms:	33
TPSA:	101.15	NumAromaticRings:	0