GD011881

Name:

2-{[3-(acetyloxy)-5-hydroxy-2-{[1-hydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-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-2-yl]oxy}oxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate

Formula:

C53H78O20

Smiles:

COc1ccc(C(=O)O[C@@H]2[C@H](O[C@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4C[C@@H]5[C@@H]6CC=C7C[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)CC[C@@]7(C)[C@H]6CC[C@@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@H]3O)OC[C@H](O)[C@H]2O)cc1

Aglycone:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COc1ccc(C(=O)O)cc1

Sugarmoiety:

CC(=O)OC1C(O)OCC(O)C1OC1OCC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL2368216
• CNP0375036

AD01328

Formula: C27H44O4

Smiles:

CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C

HBA:	4	RingCount:	4
HBD:	3	FractionCSP3:	0.89
AlogP:	4.65	Num_rotatable_bonds:	5
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	77.76	NumAromaticRings:	0

AD01329

Formula: C8H8O3

Smiles:

COc1ccc(C(=O)O)cc1

HBA:	3	RingCount:	1
HBD:	1	FractionCSP3:	0.12
AlogP:	1.39	Num_rotatable_bonds:	2
MolWt:	152.15	Num_heavy_atoms:	11
TPSA:	46.53	NumAromaticRings:	1