GD025840

Name:

6-{[2-(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(2-methylbut-2-enoyl)oxy]-22-[(3-phenylprop-2-enoyl)oxy]-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-4-{[3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Formula:

C76H112O33

Smiles:

CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C=Cc2ccccc2)[C@]23C(CC1(C)C)[C@@]1(CCC4[C@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@H](O)C(O[C@@H]7OC(CO)[C@H](O)C(O)[C@H]7OC7O[C@H](C)C(O)[C@H](O)C7OC7O[C@H](C)[C@H](O)C(O)[C@H]7O)[C@H]6O[C@@H]6OC(CO)[C@H](O)C(O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@@]1(C)C[C@H]2OC(C)=O)O[C@H]3O

Aglycone:

CC=C(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C23C(O)OC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C

Sugarmoiety:

CC1OC(OC2C(OC3C(OC4C(O)C(C(=O)O)OC(O)C4OC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)OC(C)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CHEMBL405516
• CNP0202584

AD17094

Formula: C46H64O9

Smiles:

CC=C(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C23C(O)OC4(CCC5C6(C)CCC(O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C

HBA:	9	RingCount:	7
HBD:	2	FractionCSP3:	0.72
AlogP:	7.96	Num_rotatable_bonds:	6
MolWt:	761.01	Num_heavy_atoms:	55
TPSA:	128.59	NumAromaticRings:	1