GD135456

Name:

(6-{[6-(3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl acetate

Formula:

C48H78O20

Smiles:

CC(=O)OCC1OC(OC2CC(O)CC3=CCC4C5CC6OC(O)(CCC(C)(C)COC7OC(CO)C(O)C(O)C7O)C(C)C6C5(C)CCC4C32C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

Aglycone:

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC1(O)CCC(C)(C)CO.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0254895

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

AD54769

Formula: C28H46O5

Smiles:

CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC1(O)CCC(C)(C)CO

HBA:	5	RingCount:	5
HBD:	4	FractionCSP3:	0.93
AlogP:	4.03	Num_rotatable_bonds:	4
MolWt:	462.67	Num_heavy_atoms:	33
TPSA:	90.15	NumAromaticRings:	0