GD024109

Name:

6-{[21-(benzoyloxy)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-[(3-phenylpropanoyl)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:

C76H110O32

Smiles:

C[C@@H]1OC(O[C@@H]2C(O)[C@H](O)C(CO)O[C@H]2OC2[C@H](O)C(C(=O)O)O[C@H](O[C@@H]3CC[C@]4(C)C(CC[C@]5(C)C4CC[C@]46O[C@H](O)[C@@]7(C4CC(C)(C)[C@H](OC(=O)c4ccccc4)[C@H]7OC(=O)CCc4ccccc4)[C@H](O)C[C@]65C)C3(C)C)[C@H]2O[C@@H]2OC(CO)[C@H](O)C(O)[C@H]2O)C(OC2O[C@H](C)[C@H](O)C(O)[C@H]2O)[C@H](O)C1O

Aglycone:

CC1(C)CC2C3(C(O)CC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC24OC3O)C(OC(=O)CCc2ccccc2)C1OC(=O)c1ccccc1

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

• CHEMBL429718
• CNP0077546

AD16133

Formula: C46H62O8

Smiles:

CC1(C)CC2C3(C(O)CC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC24OC3O)C(OC(=O)CCc2ccccc2)C1OC(=O)c1ccccc1

HBA:	8	RingCount:	8
HBD:	3	FractionCSP3:	0.7
AlogP:	7.66	Num_rotatable_bonds:	6
MolWt:	742.99	Num_heavy_atoms:	54
TPSA:	122.52	NumAromaticRings:	2