GD152427

Name:

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

Formula:

C58H90O28

Smiles:

CC(=O)OCC1OC(OC(=O)C(C)=C(C)CC(OC(C)=O)C(C)C2CCC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C(OC2OC(COC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

Aglycone:

CC(=O)OC(CC(C)=C(C)C(=O)O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3CCC12C.COC(C)=O.COC(C)=O

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(OC3C(O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0236416

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

AD59859

Formula: C30H46O6

Smiles:

CC(=O)OC(CC(C)=C(C)C(=O)O)C(C)C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3CCC12C

HBA:	6	RingCount:	4
HBD:	3	FractionCSP3:	0.8
AlogP:	5.28	Num_rotatable_bonds:	6
MolWt:	502.69	Num_heavy_atoms:	36
TPSA:	104.06	NumAromaticRings:	0