GD121306

Name:

3Beta-[(O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl)Oxy]-17Alpha-Hydroxy-16Beta-[(O-(2-O-3,4,5-Trimethoxybenzoyl-Beta-D-Xylopyranosyl)-(1->3)-2-O-Acetyl-Alpha-L-Arabinopyranosyl)Oxy]Cholest-5-En-22-One

Formula:

C67H102O32

Smiles:

COc1cc(C(=O)OC2C(OC3C(O)COC(OC4CC5C6CC=C7CC(OC8OC(COC9OC(CO)C(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C(O)C8O)CCC7(C)C6CCC5(C)C4(O)C(C)C(=O)CCC(C)C)C3OC(C)=O)OCC(O)C2O)cc(OC)c1OC

Aglycone:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1cc(C(=O)O)cc(OC)c1OC

Sugarmoiety:

CC(=O)OC1C(O)OCC(O)C1OC1OCC(O)C(O)C1O.OCC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0193181

AD01328

Formula: C27H44O4

Smiles:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.65	Num_rotatable_bonds:	5
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0

AD07161

Formula: C10H12O5

Smiles:

COc1cc(C(=O)O)cc(OC)c1OC

HBA:	5	RingCount:	1
HBD:	1	FractionCSP3:	0.3
AlogP:	1.41	Num_rotatable_bonds:	4
MolWt:	212.2	Num_heavy_atoms:	15
TPSA:	64.99	NumAromaticRings:	1