GD028853

Name:

Tubeimoside C

Formula:

C64H100O31

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)C[C@H]3C3=CC[C@@H]5[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)[C@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O

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)CC4O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CHEMBL4577253
• CNP0255577

AD18812

Formula: C59H92O27

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)CC4O

HBA:	27	RingCount:	14
HBD:	14	FractionCSP3:	0.92
AlogP:	-2.81	Num_rotatable_bonds:	2
MolWt:	1233.36	Num_heavy_atoms:	86
TPSA:	426.73	NumAromaticRings:	0