GD129689

Name:

5-(but-2-enoyloxy)-3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,6-dihydroxyoxan-2-yl 5,11-dihydroxy-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:

C62H98O28

Smiles:

CC=CC(=O)OC1C(O)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C1O

Aglycone:

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

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)OC(O)C(O)C4O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0215229

AD04131

Formula: C4H6O2

Smiles:

CC=CC(=O)O

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	0.25
AlogP:	0.65	Num_rotatable_bonds:	1
MolWt:	86.09	Num_heavy_atoms:	6
TPSA:	37.3	NumAromaticRings:	0

AD10010

Formula: C30H48O6

Smiles:

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

HBA:	6	RingCount:	5
HBD:	5	FractionCSP3:	0.9
AlogP:	4.15	Num_rotatable_bonds:	2
MolWt:	504.71	Num_heavy_atoms:	36
TPSA:	118.22	NumAromaticRings:	0