GD154394

Name:

1-[9-(acetyloxy)-7-{[3-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis({[3,4,5-tris(acetyloxy)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]-1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl acetate

Formula:

C64H88O28

Smiles:

CC(=O)OCC1OC(OC2CC3=CCC4C5CCC(C(C)(OC(C)=O)C6CC(C)=C(C)C(=O)O6)C5(C)CCC4C3(C)C(OC(C)=O)C2)C(OC(C)=O)C(OC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(OC(C)=O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C.COC(C)=O

Sugarmoiety:

CC(=O)OC1COC(OC2C(O)OC(O)C(OC(C)=O)C2OC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CNP0268709

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

AD50370

Formula: C32H46O7

Smiles:

CC(=O)OC1CC(O)CC2=CCC3C4CCC(C(C)(OC(C)=O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C

HBA:	7	RingCount:	5
HBD:	1	FractionCSP3:	0.78
AlogP:	5.44	Num_rotatable_bonds:	4
MolWt:	542.71	Num_heavy_atoms:	39
TPSA:	99.13	NumAromaticRings:	0