GD021308

Name:

2-[(3-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

Formula:

C51H84O22

Smiles:

C[C@H](CC[C@]1(O)O[C@@H]2C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]2[C@H]1C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C

Sugarmoiety:

CC1OC(OC2C(O)OC(CO)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL509238
• CNP0143875

AD01953

Formula: C27H44O4

Smiles:

CC(CO)CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C

HBA:	4	RingCount:	5
HBD:	3	FractionCSP3:	0.93
AlogP:	4.67	Num_rotatable_bonds:	4
MolWt:	432.65	Num_heavy_atoms:	31
TPSA:	69.92	NumAromaticRings:	0