GD133171

Name:

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

Formula:

C90H144O44

Smiles:

C=CC(C)(CCC=C(C)C(=O)OC1CC2(C(=O)OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C)OC1OCC(OC(=O)C(C)CC)C(OC2OC(CO)C(O)C(O)C2O)C1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2CC1(C)C.CCC(C)C(=O)O

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(OCC2OC(O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)COC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0060863

AD00363

Formula: C5H10O2

Smiles:

CCC(C)C(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.8
AlogP:	1.12	Num_rotatable_bonds:	2
MolWt:	102.13	Num_heavy_atoms:	7
TPSA:	37.3	NumAromaticRings:	0

AD15087

Formula: C40H62O9

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2CC1(C)C

HBA:	9	RingCount:	5
HBD:	6	FractionCSP3:	0.8
AlogP:	5.33	Num_rotatable_bonds:	8
MolWt:	686.93	Num_heavy_atoms:	49
TPSA:	164.75	NumAromaticRings:	0