GD153521

Name:

Vaccegoside C

Formula:

C87H138O49

Smiles:

CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CCC(OC9OC(C(=O)OC%10OCC(O)C(O)C%10O)C(OC%10OCC(O)C(O)C%10O)C(OC%10OC(CO)C(O)C(O)C%10O)C9OC9OC(CO)C(O)C(O)C9O)C(C)(C=O)C8CCC7(C)C5(C)CC6)OC(C)C4OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1

Sugarmoiety:

CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(O)OC(C)C4OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O.O=C(OC1OCC(O)C(O)C1O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(O)C1O

Other Identifiers

• CNP0426518

AD03275

Formula: C30H46O4

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	2	FractionCSP3:	0.87
AlogP:	6.41	Num_rotatable_bonds:	2
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	74.6	NumAromaticRings:	0