GD031472

Name:

4-hydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-2-{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 acetate

Formula:

C52H82O24

Smiles:

CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@H](C)[C@H]6[C@@]5(C)CC[C@H]43)C2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O

Aglycone:

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

Sugarmoiety:

CC(=O)OC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(O)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

• CHEMBL447332
• CNP0077450

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