GD139759

Name:

(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-2-({4,5-dihydroxy-6-[(4-hydroxy-2-{[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-1(20)-en-16-yl]oxy}-5-(sulfooxy)oxan-3-yl)oxy]-2-methyloxan-3-yl}oxy)-5-hydroxyoxan-3-yl)oxidanesulfonic acid

Formula:

C53H82O28S2

Smiles:

COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC(=O)CC(C)C)C8C(=O)CC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2OS(=O)(=O)O)C1O

Aglycone:

CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13.O=S(=O)(O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)OCC(O)C4O)C(O)C3O)C2O)C1O

Other Identifiers

• CNP0018576

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD47160

Formula: C30H44O5

Smiles:

CC(C)CC(=O)CC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13

HBA:	5	RingCount:	5
HBD:	1	FractionCSP3:	0.83
AlogP:	5.43	Num_rotatable_bonds:	4
MolWt:	484.68	Num_heavy_atoms:	35
TPSA:	80.67	NumAromaticRings:	0