GD157778

Name:

methyl 11-{[3-({4,5-dihydroxy-3-[(3-hydroxy-5-{[3-hydroxy-5-({3-[(3-hydroxy-2-methylbutanoyl)oxy]-2-methylbutanoyl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl)oxy]-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl]oxy}-3-hydroxyhexadecanoate

Formula:

C68H118O35

Smiles:

CCCCCC(CCCCCCCC(O)CC(=O)OC)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC(=O)C(C)C(C)OC(=O)C(C)C(C)O)C(OC3OC(C)C(O)C(O)C3O)C2O)C(OC(=O)C(C)CC)C1O

Aglycone:

CC(O)C(C)C(=O)OC(C)C(C)C(=O)O.CCC(C)C(=O)O.CCCCCC(O)CCCCCCCC(O)CC(=O)OC

Sugarmoiety:

CC1OC(OCC2OC(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(OC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0056427

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

AD46201

Formula: C10H18O5

Smiles:

CC(O)C(C)C(=O)OC(C)C(C)C(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.8
AlogP:	0.66	Num_rotatable_bonds:	5
MolWt:	218.25	Num_heavy_atoms:	15
TPSA:	83.83	NumAromaticRings:	0

AD62346

Formula: C17H34O4

Smiles:

CCCCCC(O)CCCCCCCC(O)CC(=O)OC

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.94
AlogP:	3.58	Num_rotatable_bonds:	14
MolWt:	302.45	Num_heavy_atoms:	21
TPSA:	66.76	NumAromaticRings:	0