GD136662

Name:

6-[({6-[(3-{[6-({4,5-dihydroxy-3-[(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy]oxan-2-yl}oxy)-2,6-dimethylocta-2,7-dienoyl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2,6-dimethylocta-2,7-dienoyl}oxy)methyl]-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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)-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:

C116H181O52N

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1C(OC(C)(C=C)CCC=C(C)C(=O)OC2C(OC(C)(C=C)CCC=C(C)C(=O)OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(COC9OCC(O)C(O)C9OC9OCC(O)C(O)C9O)C(O)C(O)C8N=C(C)O)C(C)(C)C7CCC6(C)C4(C)CC5)C(OC4OC(C)C(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C3O)OCC(O)C2O)OCC(O)C1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.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)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

Sugarmoiety:

CC(O)=NC1C(O)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O.CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O.OC1COC(O)C(O)C1O.OC1COC(O)C(O)C1O

Other Identifiers

• CNP0033560

AD00086

Formula: C30H48O3

Smiles:

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

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.9
AlogP:	7.23	Num_rotatable_bonds:	1
MolWt:	456.71	Num_heavy_atoms:	33
TPSA:	57.53	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