GD149016

Name:

6-[(8a-{[(4-{[4-(acetyloxy)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-[(5-{[4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:

C80H124O43

Smiles:

CC(=O)OCC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(OC(=O)C56CCC(C)(C)CC5C5=CCC7C8(C)CCC(OC9OC(C(=O)O)C(O)C(OC%10OCC(O)C(O)C%10O)C9OC9OC(CO)C(O)C(O)C9O)C(C)(C=O)C8CCC7(C)C5(C)CC6O)OC(C)C(O)C4OC4OC(C)C(O)C(OC(C)=O)C4O)C(O)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=O)C5CCC43C)C2C1.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)C(C)OC(OC2C(O)C(C)OC(O)C2OC2OC(C)C(OC3OCC(O)C(OC4OC(O)C(O)C(O)C4O)C3O)C(O)C2O)C1O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

• CNP0086542

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

AD00118

Formula: C30H46O5

Smiles:

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

HBA:	5	RingCount:	5
HBD:	3	FractionCSP3:	0.87
AlogP:	5.38	Num_rotatable_bonds:	2
MolWt:	486.69	Num_heavy_atoms:	35
TPSA:	94.83	NumAromaticRings:	0