GD157817

Name:

3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-{[10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-22-oxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-en-11-yl]oxy}oxane-2-carboxylic acid

Formula:

C54H84O24

Smiles:

CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC8(C)CC(OC8=O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Aglycone:

CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1C2

Sugarmoiety:

CC1OC(OC2C(OC3C(O)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0143414

AD22111

Formula: C30H46O4

Smiles:

CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1C2

HBA:	4	RingCount:	6
HBD:	2	FractionCSP3:	0.9
AlogP:	5.66	Num_rotatable_bonds:	1
MolWt:	470.69	Num_heavy_atoms:	34
TPSA:	66.76	NumAromaticRings:	0