GD029387

Name:

6-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]oxane-2,3,4,5-tetrol

Formula:

C50H80O23

Smiles:

CC1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](O)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@H]2C

Aglycone:

CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C

Sugarmoiety:

OCC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL453977
• CNP0077449

AD00005

Formula: C27H42O3

Smiles:

CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C

HBA:	3	RingCount:	6
HBD:	1	FractionCSP3:	0.93
AlogP:	5.71	Num_rotatable_bonds:	0
MolWt:	414.63	Num_heavy_atoms:	30
TPSA:	38.69	NumAromaticRings:	0