GD135581

Name:

Brasilinolide A

Formula:

C57H98O24

Smiles:

CCCCC(=O)OC1CC(OC(C)C(C)C(O)C(C)C(O)C(C)C2OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC3(O)OC(CC(O)CC(OC(=O)CC(=O)O)CCCC(O)C4OC4C2C)CC(O)C3O)OC(C)C1O

Aglycone:

CC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(OC(=O)CC(=O)O)CCCC(O)C3OC3C1C)CC(O)C2O.CCCCC(=O)O

Sugarmoiety:

CC1OC(O)CC(O)C1O

Other Identifiers

• CNP0308320

AD01564

Formula: C5H10O2

Smiles:

CCCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.26	Num_rotatable_bonds:	3
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD54822

Formula: C46H80O20

Smiles:

CC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(OC(=O)CC(=O)O)CCCC(O)C3OC3C1C)CC(O)C2O

HBA:	20	RingCount:	3
HBD:	13	FractionCSP3:	0.89
AlogP:	-0.44	Num_rotatable_bonds:	9
MolWt:	953.13	Num_heavy_atoms:	66
TPSA:	354.42	NumAromaticRings:	0