GD120407

Name:

6-[(8a-{[(3-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]carbonyl}-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Formula:

C65H102O32

Smiles:

CC(=O)OCC1OC(OC2C(O)C(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5O)OCC(O)C3O)OC(C)C2OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(O)C(O)C1O

Aglycone:

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

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(OC2OC(O)C(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O.O=C(O)C1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0200434

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