GD116206

Name:

{4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-{[6-hydroxy-1-(1-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-3-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}methyl acetate

Formula:

C52H84O24

Smiles:

CC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(CO)CCCC(C)C)CC(=O)C43)C2O)C(O)C(OC2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

Aglycone:

CC(C)CCCC(CO)C1CC(=O)C2C3CC=C4C(O)C(O)CCC4(C)C3CCC12C.COC(C)=O

Sugarmoiety:

OCC1OC(OC2C(OC3C(O)C(O)OC(O)C3OC3OC(CO)C(O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0109206

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

AD06221

Formula: C27H44O4

Smiles:

CC(C)CCCC(CO)C1CC(=O)C2C3CC=C4C(O)C(O)CCC4(C)C3CCC12C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.51	Num_rotatable_bonds:	6
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0