GD129112

Name:

(3,4,5-trihydroxy-6-{[5-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl]oxy}oxan-2-yl)methyl 2-(methylamino)benzoate

Formula:

C61H95O25N

Smiles:

CNc1ccccc1C(=O)OCC1OC(OC2CC3(CO)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(COC8OC(COC9OCC(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(CO)C6CCC54C)C3CC2(C)C)C(O)C(O)C1O

Aglycone:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)CC1O.CNc1ccccc1C(=O)OC

Sugarmoiety:

OC1COC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0249425

AD24925

Formula: C9H11O2N

Smiles:

CNc1ccccc1C(=O)OC

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.22
AlogP:	1.51	Num_rotatable_bonds:	2
MolWt:	165.19	Num_heavy_atoms:	12
TPSA:	38.33	NumAromaticRings:	1

AD52275

Formula: C30H50O5

Smiles:

CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)CC1O

HBA:	5	RingCount:	5
HBD:	5	FractionCSP3:	0.93
AlogP:	4.06	Num_rotatable_bonds:	2
MolWt:	490.73	Num_heavy_atoms:	35
TPSA:	101.15	NumAromaticRings:	0