GD138919

Name:

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 21,27,28,29,32,33,34-heptahydroxy-5,6,12,13,19-pentamethyl-24,37-dioxo-1-[(3,4,5-trihydroxybenzoyloxy)methyl]-23,38-dioxaoctacyclo[20.17.0.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-15,25,27,29,31(36),32,34-heptaene-9-carboxylate

Formula:

C57H68O23

Smiles:

CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(COC(=O)c6cc(O)c(O)c(O)c6)C5CCC43C)C2C1C

Aglycone:

CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(COC(=O)c6cc(O)c(O)c(O)c6)C5CCC43C)C2C1C

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0320006

AD56044

Formula: C51H58O18

Smiles:

CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OCC6(COC(=O)c6cc(O)c(O)c(O)c6)C5CCC43C)C2C1C

HBA:	18	RingCount:	9
HBD:	11	FractionCSP3:	0.53
AlogP:	6.93	Num_rotatable_bonds:	4
MolWt:	959.01	Num_heavy_atoms:	69
TPSA:	318.5	NumAromaticRings:	3