GD134255

Name:

6-{[22-({[3-(acetyloxy)-2-methylbutanoyl]oxy}methyl)-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-en-9-yl]oxy}-4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:

C54H84O23

Smiles:

CC(=O)OC(C)C(C)C(=O)OCC12C3CC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C1CC(C)(C)C(O3)C2O

Aglycone:

CC(=O)OC(C)C(C)C(=O)OCC12C3CC4(C)C(=CCC5C6(C)CCC(O)C(C)(CO)C6CCC54C)C1CC(C)(C)C(O3)C2O

Sugarmoiety:

O=C(O)C1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O

Other Identifiers

• CNP0227590

AD54317

Formula: C37H58O8

Smiles:

CC(=O)OC(C)C(C)C(=O)OCC12C3CC4(C)C(=CCC5C6(C)CCC(O)C(C)(CO)C6CCC54C)C1CC(C)(C)C(O3)C2O

HBA:	8	RingCount:	6
HBD:	3	FractionCSP3:	0.89
AlogP:	5.21	Num_rotatable_bonds:	6
MolWt:	630.86	Num_heavy_atoms:	45
TPSA:	122.52	NumAromaticRings:	0