GD124086

Name:

30-[(6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-15,19-bis(hydroxymethyl)-10-(4-methoxy-4-oxobutanoyl)-1,5,23,24,27,28,31,35-octamethyl-14-oxanonacyclo[20.16.0.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁸,¹³.0²³,³⁶.0²⁶,³⁵.0²⁷,³²]octatriaconta-8,10,12-triene-9,31-dicarboxylic acid

Formula:

C61H88O17

Smiles:

COC(=O)CCC(=O)c1ccc2c(c1C(=O)O)CC1C(CO)(CCC3C1(C)CCC1C4(C)CCC5C6(C)CCC7C(C)(C(=O)O)C(OC8OC(C(=O)O)C(O)C(O)C8OC)CC(C)C7(C)C6CC(C)C5(C)C4CCC31CO)O2

Aglycone:

COC(=O)CCC(=O)c1ccc2c(c1C(=O)O)CC1C(CO)(CCC3C1(C)CCC1C4(C)CCC5C6(C)CCC7C(C)(C(=O)O)C(O)CC(C)C7(C)C6CC(C)C5(C)C4CCC31CO)O2

Sugarmoiety:

COC1C(O)OC(C(=O)O)C(O)C1O

Other Identifiers

• CNP0338222

AD50102

Formula: C54H78O11

Smiles:

COC(=O)CCC(=O)c1ccc2c(c1C(=O)O)CC1C(CO)(CCC3C1(C)CCC1C4(C)CCC5C6(C)CCC7C(C)(C(=O)O)C(O)CC(C)C7(C)C6CC(C)C5(C)C4CCC31CO)O2

HBA:	11	RingCount:	9
HBD:	5	FractionCSP3:	0.81
AlogP:	9.01	Num_rotatable_bonds:	8
MolWt:	903.21	Num_heavy_atoms:	65
TPSA:	187.89	NumAromaticRings:	1