GD003615

Name:

BUPLEUROSIDE XI

Formula:

C48H80O16

Smiles:

C[C@@H]1O[C@H](O[C@@H]2[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@@H]3CC[C@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@@]6(CO)CC[C@]45C)C3(C)C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

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

Sugarmoiety:

CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1159439
• CNP0160342

AD03266

Formula: C30H50O2

Smiles:

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

HBA:	2	RingCount:	5
HBD:	2	FractionCSP3:	0.93
AlogP:	7.14	Num_rotatable_bonds:	1
MolWt:	442.73	Num_heavy_atoms:	32
TPSA:	40.46	NumAromaticRings:	0