GD018034

Name:

ESCIN IVD

Formula:

C55H86O24

Smiles:

CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@@]3(C)C[C@H](O)[C@@]12COC(C)=O

Aglycone:

CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21COC(C)=O

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CHEMBL448282
• CHEMBL502797
• CNP0419810

AD12792

Formula: C37H58O8

Smiles:

CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21COC(C)=O

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.84
AlogP:	5.11	Num_rotatable_bonds:	5
MolWt:	630.86	Num_heavy_atoms:	45
TPSA:	133.52	NumAromaticRings:	0