GD134605

Name:

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

Formula:

C54H74O19

Smiles:

COC1C(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(CO)C(O)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)CCC43O)C2)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O

Aglycone:

CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C.O=C(O)c1ccccc1.O=C(O)c1ccccc1

Sugarmoiety:

COC1C(O)OC(C)C(O)C1OC1OC(CO)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0123475

AD00002

Formula: C7H6O2

Smiles:

O=C(O)c1ccccc1

HBA:	2	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.38	Num_rotatable_bonds:	1
MolWt:	122.12	Num_heavy_atoms:	9
TPSA:	37.3	NumAromaticRings:	1

AD46291

Formula: C21H34O3

Smiles:

CC(O)C1CCC2(O)C3CC=C4CC(O)CCC4(C)C3CCC12C

HBA:	3	RingCount:	4
HBD:	3	FractionCSP3:	0.9
AlogP:	3.42	Num_rotatable_bonds:	1
MolWt:	334.5	Num_heavy_atoms:	24
TPSA:	60.69	NumAromaticRings:	0