GD140923

Name:

Rubicunoside A

Formula:

C79H122O42

Smiles:

CC(=O)OC1C(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC3OC(C)C(OC4CCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C2OC(C)=O)OC(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1.OC1CCC(O)C(O)C1O

Sugarmoiety:

CC(=O)OC1C(OC2C(O)OC(C)C(OC3OC(C)C(O)C(O)C3O)C2OC(C)=O)OC(O)C(O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(O)C(O)C1O

Other Identifiers

• CNP0425656

AD00118

Formula: C30H46O5

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	5.38	Num_rotatable_bonds:	2
MolWt:	486.69	Num_heavy_atoms:	35
TPSA:	94.83	NumAromaticRings:	0

AD47477

Formula: C6H12O4

Smiles:

OC1CCC(O)C(O)C1O

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	1.0
AlogP:	-1.78	Num_rotatable_bonds:	0
MolWt:	148.16	Num_heavy_atoms:	10
TPSA:	80.92	NumAromaticRings:	0