GD007429

Name:

SIAGOSIDE

Formula:

C73H129O30N3

Smiles:

CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H]3O[C@]4(C[C@H](O)[C@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)C(=O)O[C@H]23)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCC

Aglycone:

CC(=O)NC1C(O)CC2(OC1C(O)C(O)CO)OC1C(O)C(CO)OC(O)C1OC2=O.CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC

Sugarmoiety:

CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3989560

AD06053

Formula: C17H27O13N

Smiles:

CC(=O)NC1C(O)CC2(OC1C(O)C(O)CO)OC1C(O)C(CO)OC(O)C1OC2=O

HBA:	14	RingCount:	3
HBD:	8	FractionCSP3:	0.88
AlogP:	-5.57	Num_rotatable_bonds:	5
MolWt:	453.4	Num_heavy_atoms:	31
TPSA:	224.7	NumAromaticRings:	0

AD06054

Formula: C36H71O3N

Smiles:

CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.92
AlogP:	10.34	Num_rotatable_bonds:	32
MolWt:	565.97	Num_heavy_atoms:	40
TPSA:	69.56	NumAromaticRings:	0