GD123185

Name:

2-(4-{[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}-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl)-2-(carboxymethoxy)acetic acid

Formula:

C46H72O18

Smiles:

CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6(C(OCC(=O)O)C(=O)O)C(O)C(O)OC(CO)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)COCC(=O)O

Sugarmoiety:

OCC1OC(O)C(O)C(O)(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0147717

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

AD49696

Formula: C4H6O5

Smiles:

O=C(O)COCC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	-0.83	Num_rotatable_bonds:	4
MolWt:	134.09	Num_heavy_atoms:	9
TPSA:	83.83	NumAromaticRings:	0