GD022059

Name:

Nephelioside Iii

Formula:

C43H70O12

Smiles:

CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CO)CC[C@]45C)C3(C)C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

CC1(C)CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COC(C)=O

Sugarmoiety:

OC1COC(O)C(O)C1OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL508768
• CNP0150520

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD03266

Formula: C30H50O2

Smiles:

CC1(C)CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	2	RingCount:	5
HBD:	2	FractionCSP3:	0.93
AlogP:	7.14	Num_rotatable_bonds:	1
MolWt:	442.73	Num_heavy_atoms:	32
TPSA:	40.46	NumAromaticRings:	0