GD122431

Name:

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

Formula:

C69H110O31

Smiles:

CC(=O)OC1C(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(C)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(=O)CC(C)OC(=O)CC(C)O)C2O)OC(C)C(OC2OCC(O)C(OC3OC(C)C(O)C(O)C3O)C2O)C1O

Aglycone:

CC(O)CC(=O)OC(C)CC(=O)O.CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:

CC(=O)OC1C(OC2C(O)OC(C)C(O)C2O)OC(C)C(OC2OCC(O)C(OC3OC(C)C(O)C(O)C3O)C2O)C1O.CC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0063025

AD10010

Formula: C30H48O6

Smiles:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1

HBA:	6	RingCount:	5
HBD:	5	FractionCSP3:	0.9
AlogP:	4.15	Num_rotatable_bonds:	2
MolWt:	504.71	Num_heavy_atoms:	36
TPSA:	118.22	NumAromaticRings:	0

AD49331

Formula: C8H14O5

Smiles:

CC(O)CC(=O)OC(C)CC(=O)O

HBA:	5	RingCount:	0
HBD:	2	FractionCSP3:	0.75
AlogP:	0.16	Num_rotatable_bonds:	5
MolWt:	190.19	Num_heavy_atoms:	13
TPSA:	83.83	NumAromaticRings:	0