GD017780

Name:

TUBEIMOSIDE V

Formula:

C64H100O30

Smiles:

C[C@@H]1O[C@@H]2O[C@@H]3[C@H](OC[C@H](O)[C@H]3O)OC(=O)[C@@]34CCC(C)(C)CC3C3=CCC5[C@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O[C@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H](O)[C@H]7O)[C@](C)(CO)C6CC[C@@]5(C)[C@@]3(C)CC4

Aglycone:

CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CHEMBL385786

AD10063

Formula: C59H92O26

Smiles:

CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4

HBA:	26	RingCount:	14
HBD:	13	FractionCSP3:	0.92
AlogP:	-1.78	Num_rotatable_bonds:	2
MolWt:	1217.36	Num_heavy_atoms:	85
TPSA:	406.5	NumAromaticRings:	0