GD029216

Name:

6-[(acetyloxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5-hydroxy-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:

C48H76O21

Smiles:

CC(=O)OC[C@@H]1O[C@H](OC(=O)C(C)=C(C)C[C@H](O)[C@H](C)[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C[C@H](O)[C@@]5(C)[C@H]4CC[C@@]23C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Aglycone:

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

Sugarmoiety:

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

Other Identifiers

• CHEMBL506447
• CNP0251664

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

AD13635

Formula: C28H44O5

Smiles:

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

HBA:	5	RingCount:	4
HBD:	4	FractionCSP3:	0.82
AlogP:	4.71	Num_rotatable_bonds:	5
MolWt:	460.66	Num_heavy_atoms:	33
TPSA:	97.99	NumAromaticRings:	0