GD013197

Name:

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate

Formula:

C51H88O24

Smiles:

CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@H](O[C@@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)[C@H](C)CC)O[C@H]2[C@@H](O[C@@H](C)[C@@H](O)[C@H]2O)O1

Aglycone:

CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O

Sugarmoiety:

CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL3344508
• CNP0078951

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD01626

Formula: C28H50O10

Smiles:

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O

HBA:	10	RingCount:	3
HBD:	4	FractionCSP3:	0.96
AlogP:	2.71	Num_rotatable_bonds:	4
MolWt:	546.7	Num_heavy_atoms:	38
TPSA:	144.14	NumAromaticRings:	0