GD148822

Name:

Sandrosaponin Iii

Formula:

C48H76O23S

Smiles:

CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C(=O)O)CC63)C(O)CC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O)C1O

Aglycone:

CC1(C(=O)O)CCC23COC4(C=CC5C6(C)CCC(O)C(C)(CO)C6CCC5(C)C4(C)CC2O)C3C1.O=S(=O)(O)O

Sugarmoiety:

CC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

• CNP0420298

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

AD59532

Formula: C30H46O6

Smiles:

CC1(C(=O)O)CCC23COC4(C=CC5C6(C)CCC(O)C(C)(CO)C6CCC5(C)C4(C)CC2O)C3C1

HBA:	6	RingCount:	6
HBD:	4	FractionCSP3:	0.9
AlogP:	4.17	Num_rotatable_bonds:	2
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	107.22	NumAromaticRings:	0