GD142237

Name:

6-[(acetyloxy)methyl]-3-[(3,4-dihydroxy-5-methyloxan-2-yl)oxy]-5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 9-[(acetyloxy)methyl]-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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:

C58H92O25

Smiles:

CC(=O)OCC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(OC2OCC(C)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Aglycone:

CC(=O)OCC1(C)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C.COC(C)=O

Sugarmoiety:

CC1COC(OC2C(O)OC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0161548

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

AD00141

Formula: C32H50O6

Smiles:

CC(=O)OCC1(C)C(O)C(O)CC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CCC3(C(=O)O)CCC21C

HBA:	6	RingCount:	5
HBD:	3	FractionCSP3:	0.88
AlogP:	5.75	Num_rotatable_bonds:	3
MolWt:	530.75	Num_heavy_atoms:	38
TPSA:	104.06	NumAromaticRings:	0