GD126991

Name:

Sinocrassuloside Iii

Formula:

C55H86O25

Smiles:

COC(=O)CC(C)(O)CC(=O)OCC1OC(OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1.COC(=O)CC(C)(O)CC(=O)OC

Sugarmoiety:

OCC1OC(OC2C(O)C(O)OC(COC3OC(O)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0311876

AD01853

Formula: C30H46O6

Smiles:

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

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.87
AlogP:	5.27	Num_rotatable_bonds:	2
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	115.06	NumAromaticRings:	0

AD15282

Formula: C8H14O5

Smiles:

COC(=O)CC(C)(O)CC(=O)OC

HBA:	5	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	-0.14	Num_rotatable_bonds:	4
MolWt:	190.19	Num_heavy_atoms:	13
TPSA:	72.83	NumAromaticRings:	0