GD130784

Name:

scillanostaside a

Formula:

C60H92O31

Smiles:

CCC(=O)C1OC2(CCC3(C)C4=C(C(=O)CC32C)C2(C)CCC(OC3OC(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(O)C(O)C3O)C(C)(CO)C2CC4=O)C(C)C1OC(C)=O

Aglycone:

CCC(=O)C1OC2(CCC3(C)C4=C(C(=O)CC32C)C2(C)CCC(O)C(C)(CO)C2CC4=O)C(C)C1OC(C)=O

Sugarmoiety:

CC1OC(OC2C(OC3C(OCC4OC(O)C(O)C(O)C4O)OCC(O)C3O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0453061

AD52992

Formula: C31H44O8

Smiles:

CCC(=O)C1OC2(CCC3(C)C4=C(C(=O)CC32C)C2(C)CCC(O)C(C)(CO)C2CC4=O)C(C)C1OC(C)=O

HBA:	8	RingCount:	5
HBD:	2	FractionCSP3:	0.81
AlogP:	3.5	Num_rotatable_bonds:	4
MolWt:	544.69	Num_heavy_atoms:	39
TPSA:	127.2	NumAromaticRings:	0