GD135452

Name:

6-({8a-[(acetyloxy)methyl]-10-{[5-(benzoyloxy)-4-{[3-(benzoyloxy)-2-methylbutanoyl]oxy}-3-hydroxyoxan-2-yl]oxy}-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:

C73H102O29

Smiles:

CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C1CC(C)(C)C(OC1OCC(OC(=O)c3ccccc3)C(OC(=O)C(C)C(C)OC(=O)c3ccccc3)C1O)C2O

Aglycone:

CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1CC(C)(C)C(O)C2O.CC(OC(=O)c1ccccc1)C(C)C(=O)O.O=C(O)c1ccccc1

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(O)C(O)C1O

Other Identifiers

• CNP0129721

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

AD45616

Formula: C12H14O4

Smiles:

CC(OC(=O)c1ccccc1)C(C)C(=O)O

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.33
AlogP:	1.95	Num_rotatable_bonds:	4
MolWt:	222.24	Num_heavy_atoms:	16
TPSA:	63.6	NumAromaticRings:	1

AD46865

Formula: C32H52O6

Smiles:

CC(=O)OCC12C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1CC(C)(C)C(O)C2O

HBA:	6	RingCount:	5
HBD:	4	FractionCSP3:	0.91
AlogP:	4.62	Num_rotatable_bonds:	2
MolWt:	532.76	Num_heavy_atoms:	38
TPSA:	107.22	NumAromaticRings:	0