GD021330

Name:

1-[7-acetyl-14-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-16-hydroxy-9,13-dimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-4-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)pent-4-en-1-one

Formula:

C46H70O19

Smiles:

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

Aglycone:

C=C(CO)CCC(=O)C1OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C(C)=O

Sugarmoiety:

CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL506554
• CNP0191780

AD14604

Formula: C29H42O6

Smiles:

C=C(CO)CCC(=O)C1OC2CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C2C1C(C)=O

HBA:	6	RingCount:	5
HBD:	3	FractionCSP3:	0.79
AlogP:	3.38	Num_rotatable_bonds:	6
MolWt:	486.65	Num_heavy_atoms:	35
TPSA:	104.06	NumAromaticRings:	0