GD006251

Name:

SANICULOSIDE N

Formula:

C55H88O22

Smiles:

CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)OCCC)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2CC1(C)C

Aglycone:

CC=C(C)C(=O)OC1C(O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O.CCCOC=O

Sugarmoiety:

OCC1OC(OC2C(O)C(O)OC(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

Other Identifiers

• CHEMBL500994
• CNP0170721

AD04678

Formula: C35H56O7

Smiles:

CC=C(C)C(=O)OC1C(O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.86
AlogP:	4.54	Num_rotatable_bonds:	3
MolWt:	588.83	Num_heavy_atoms:	42
TPSA:	127.45	NumAromaticRings:	0

AD05188

Formula: C4H8O2

Smiles:

CCCOC=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.75
AlogP:	0.57	Num_rotatable_bonds:	3
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	26.3	NumAromaticRings:	0