GD129702

Name:

Caucasicoside D

Formula:

C49H76O24S

Smiles:

C=C(CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(OC7OCC(O)C(O)C7O)C6O)C5(C)C4CCC32C)O1)COC1OC(CO)C(O)C(O)C1O

Aglycone:

C=C(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)O1.O=S(=O)(O)O

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0174736

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

AD08828

Formula: C27H40O4

Smiles:

C=C(CO)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)O1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.78
AlogP:	4.51	Num_rotatable_bonds:	4
MolWt:	428.61	Num_heavy_atoms:	31
TPSA:	69.92	NumAromaticRings:	0