GD148639

Name:

6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:

C52H80O24

Smiles:

CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC(OCC(=O)O)C(O)C(=O)O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1

Aglycone:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)COC(O)C(O)C(=O)O

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0190778

AD00086

Formula: C30H48O3

Smiles:

CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	NumAromaticRings:	0

AD47215

Formula: C5H8O7

Smiles:

O=C(O)COC(O)C(O)C(=O)O

HBA:	7	RingCount:	0
HBD:	4	FractionCSP3:	0.6
AlogP:	-2.15	Num_rotatable_bonds:	5
MolWt:	180.11	Num_heavy_atoms:	12
TPSA:	124.29	NumAromaticRings:	0