GD000129

Name:

AESCULIOSIDE IVB

Formula:

C58H92O23

Smiles:

CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](CC1(C)C)C1=CC[C@@H]3[C@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@H]4CC[C@@]3(C)[C@@]1(C)[C@H](C)[C@H]2O

Aglycone:

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

Sugarmoiety:

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

Other Identifiers

• CHEMBL1094681

AD00158

Formula: C41H66O8

Smiles:

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

HBA:	8	RingCount:	5
HBD:	4	FractionCSP3:	0.85
AlogP:	6.39	Num_rotatable_bonds:	7
MolWt:	686.97	Num_heavy_atoms:	49
TPSA:	133.52	NumAromaticRings:	0