GD145227

Name:

8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-({8-oxo-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexadecanoyl}oxy)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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:

C78H126O35

Smiles:

CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4O)OCC(OC(=O)CCCCCCC(=O)CCCCCCCCOC3OCC(O)C(O)C3O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

Aglycone:

CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1.O=C(O)CCCCCCC(=O)CCCCCCCCO

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O.OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0090768

AD06481

Formula: C30H46O7

Smiles:

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

HBA:	7	RingCount:	5
HBD:	5	FractionCSP3:	0.87
AlogP:	4.24	Num_rotatable_bonds:	2
MolWt:	518.69	Num_heavy_atoms:	37
TPSA:	135.29	NumAromaticRings:	0

AD49405

Formula: C16H30O4

Smiles:

O=C(O)CCCCCCC(=O)CCCCCCCCO

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.88
AlogP:	3.7	Num_rotatable_bonds:	15
MolWt:	286.41	Num_heavy_atoms:	20
TPSA:	74.6	NumAromaticRings:	0