GD119600

Name:

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

Formula:

C59H92O35S3

Smiles:

C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(OC7OC(COS(=O)(=O)O)C(O)C(OC8OC(COS(=O)(=O)O)C(O)C(OC)C8O)C7O)C(O)C6OC6OCC(O)C(O)C6O)CCC45C)C2(C)CC(=O)C13

Aglycone:

C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1C(O)C(CO)OC(OC2C(O)C(O)OC(OC3C(C)OC(OC4C(O)OCOC4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)C1O

Other Identifiers

• CNP0193590

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

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD12207

Formula: C30H44O4

Smiles:

C=C(C)CCCC1(C)OC(=O)C23CCC4C(=CCC5C(C)(C)C(O)CCC45C)C2(C)CC(=O)C13

HBA:	4	RingCount:	5
HBD:	1	FractionCSP3:	0.8
AlogP:	6.17	Num_rotatable_bonds:	4
MolWt:	468.68	Num_heavy_atoms:	34
TPSA:	63.6	NumAromaticRings:	0