GD130457

Name:

Pentandroside B

Formula:

C40H64O14

Smiles:

CC(=O)OCC1OC(OC2C(O)COC(OC3CC4C5CCC6=CC(=O)CCC6(C)C5CCC4(C)C3C(C)C(O)CCC(C)CO)C2O)C(O)C(O)C1O

Aglycone:

CC(CO)CCC(O)C(C)C1C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C.COC(C)=O

Sugarmoiety:

OC1COC(O)C(O)C1OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0259661

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD47857

Formula: C27H44O4

Smiles:

CC(CO)CCC(O)C(C)C1C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.51	Num_rotatable_bonds:	6
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0