GD141160

Name:

3-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyloxan-2-yl]oxy}-6-({[6-({4,5-dihydroxy-3-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]-6-methyloxan-2-yl}oxy)-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3-acetamido-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:

C104H163O48N

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(OC(C)(C=C)CCC=C(C)C(=O)OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7N=C(C)O)C(C)(C)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3O)C(O)C2O)OC(C)C(O)C1O

Aglycone:

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

Sugarmoiety:

CC(O)=NC1C(O)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(OC2OC(O)C(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CNP0032191

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

AD00309

Formula: C30H48O4

Smiles:

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

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.9
AlogP:	6.2	Num_rotatable_bonds:	1
MolWt:	472.71	Num_heavy_atoms:	34
TPSA:	77.76	NumAromaticRings:	0

AD01642

Formula: C10H16O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	1.73	Num_rotatable_bonds:	5
MolWt:	184.23	Num_heavy_atoms:	13
TPSA:	57.53	NumAromaticRings:	0

AD16362

Formula: C11H18O3

Smiles:

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

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	0.55
AlogP:	1.82	Num_rotatable_bonds:	5
MolWt:	198.26	Num_heavy_atoms:	14
TPSA:	46.53	NumAromaticRings:	0