GD138975

Name:

8a-[({6-[({6-[({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)methyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)carbonyl]-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Formula:

C56H88O26

Smiles:

CC(=O)OCC1OC(OCC2OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(O)C(C)(C(=O)O)C7CCC6(C)C4(C)CC5)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)C(O)C(O)C1O

Aglycone:

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

Sugarmoiety:

OCC1OC(OC2C(O)C(O)OC(COC3OC(COC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0313185

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD01844

Formula: C30H46O5

Smiles:

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

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	6.3	Num_rotatable_bonds:	2
MolWt:	486.69	Num_heavy_atoms:	35
TPSA:	94.83	NumAromaticRings:	0