GD123523

Name:

Calcigeroside E

Formula:

C62H98O35S2

Smiles:

COC1C(O)C(COS(=O)(=O)O)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC=CC(C)(C)O)C8C(OC(C)=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O

Aglycone:

CC(=O)OC1CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC23C(=O)OC(C)(CC=CC(C)(C)O)C13.COS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)C(O)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0424403

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

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD49861

Formula: C32H48O6

Smiles:

CC(=O)OC1CC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC23C(=O)OC(C)(CC=CC(C)(C)O)C13

HBA:	6	RingCount:	5
HBD:	2	FractionCSP3:	0.81
AlogP:	5.51	Num_rotatable_bonds:	4
MolWt:	528.73	Num_heavy_atoms:	38
TPSA:	93.06	NumAromaticRings:	0