GD118901

Name:

6-[({6-[(acetyloxy)methyl]-2,3,4-trihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-2,3,4,5-tetrahydroxyoxan-2-yl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-({6-methyl-[2,2'-bioxane]-3,3',4,4',5,5'-hexyl}oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-carboxylate

Formula:

C61H98O29

Smiles:

CC(=O)OCC1OC(O)(OCC2OC(O)(OC(=O)C3CC(C)(C)CC4C5=CCC6C7(C)CCC(OC8(C9OCC(O)C(O)C9O)OC(C)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC(O)C34)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O

Aglycone:

CC1(C)CC(C(=O)O)C2C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.COC(C)=O

Sugarmoiety:

CC1OC(O)(C2OCC(O)C(O)C2O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(O)(OCC3OC(O)(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0075453

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

AD44759

Formula: C30H48O4

Smiles:

CC1(C)CC(C(=O)O)C2C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.06	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0