GD116459

Name:

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-4-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C59H94O24

Smiles:

C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7CC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1

Aglycone:

C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.OCC1CC(O)C(O)C(O)C1O

Sugarmoiety:

CC1OC(OC2C(O)C(C)OC(OC3C(O)OCC(O)C3O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0143532

AD05107

Formula: C29H44O3

Smiles:

C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.83
AlogP:	6.76	Num_rotatable_bonds:	1
MolWt:	440.67	Num_heavy_atoms:	32
TPSA:	57.53	NumAromaticRings:	0

AD07534

Formula: C7H14O5

Smiles:

OCC1CC(O)C(O)C(O)C1O

HBA:	5	RingCount:	1
HBD:	5	FractionCSP3:	1.0
AlogP:	-2.56	Num_rotatable_bonds:	1
MolWt:	178.18	Num_heavy_atoms:	12
TPSA:	101.15	NumAromaticRings:	0