GD126236

Name:

{4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-6-{[7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-6,18-dien-16-yl]oxy}oxan-2-yl}methyl acetate

Formula:

C58H92O28

Smiles:

CC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C4CC4OC(CCC(C)COC5OC(CO)C(O)C(O)C5O)=C(C)C43)C2)C(OC2OC(O)C(O)C(O)C2O)C(OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O

Aglycone:

CC1=C(CCC(C)CO)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12.COC(C)=O

Sugarmoiety:

CC1OC(OC2C(O)C(O)OC(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0303596

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

AD01070

Formula: C27H42O3

Smiles:

CC1=C(CCC(C)CO)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C12

HBA:	3	RingCount:	5
HBD:	2	FractionCSP3:	0.85
AlogP:	5.62	Num_rotatable_bonds:	4
MolWt:	414.63	Num_heavy_atoms:	30
TPSA:	49.69	NumAromaticRings:	0