GD017365

Name:

SYMPLOCOSOSIDE Y

Formula:

C63H94O23

Smiles:

CCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2ccccc2)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H]7O)[C@H](OC(C)=O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]4(C)[C@@]3(C)[C@H](O)[C@H](O)[C@@]12CO

Aglycone:

CCC(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

Sugarmoiety:

CC(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)OC(CO)C1OC1OC(CO)C(O)C1O

Other Identifiers

• CHEMBL451013
• CNP0078386

AD04974

Formula: C44H64O8

Smiles:

CCC(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

HBA:	8	RingCount:	6
HBD:	4	FractionCSP3:	0.73
AlogP:	6.89	Num_rotatable_bonds:	7
MolWt:	720.99	Num_heavy_atoms:	52
TPSA:	133.52	NumAromaticRings:	1