GD153670

Name:

4,5-dihydroxy-2-methyl-6-({4,5,11,12-tetrahydroxy-33-[(3-hydroxy-2-methylbutanoyl)oxy]-6-{[(3-hydroxy-2-methylbutanoyl)oxy]methyl}-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0³,⁸.0¹⁰,¹⁵]tritriacontan-30-yl}oxy)oxan-3-yl 11-{[3-({3-[(5-{[5-(butanoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}hexadecanoate

Formula:

C94H162O43

Smiles:

CCCCCC(CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC3OC4C(OC(COC(=O)C(C)C(C)O)C(O)C4O)OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3OC(=O)C(C)C(C)O)OC(C)C(O)C4O)C(O)C1O)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC(=O)CCC)C(O)C2O)C(O)C1O

Aglycone:

CCCC(=O)O.CCCCCC(O)CCCCCCCCCC(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)C(C)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(C)OC(OC3C(OC4C(O)OC(C)C(O)C4O)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0346463

AD00922

Formula: C4H8O2

Smiles:

CCCC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.75
AlogP:	0.87	Num_rotatable_bonds:	2
MolWt:	88.11	Num_heavy_atoms:	6
TPSA:	37.3	NumAromaticRings:	0

AD02342

Formula: C16H32O3

Smiles:

CCCCCC(O)CCCCCCCCCC(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.94
AlogP:	4.52	Num_rotatable_bonds:	14
MolWt:	272.43	Num_heavy_atoms:	19
TPSA:	57.53	NumAromaticRings:	0

AD03379

Formula: C44H76O19

Smiles:

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(OC(COC(=O)C(C)C(C)O)C(O)C3O)OC3C(O1)OC(C)C(O)C3O)C2OC(=O)C(C)C(C)O

HBA:	19	RingCount:	4
HBD:	7	FractionCSP3:	0.93
AlogP:	1.67	Num_rotatable_bonds:	11
MolWt:	909.07	Num_heavy_atoms:	63
TPSA:	275.89	NumAromaticRings:	0