GD126872

Name:

23-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-24-hydroxy-15,26-bis(hydroxymethyl)-1,15,22,26,30-pentamethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9-triazaheptacyclo[16.12.0.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²¹,³⁰.0²²,²⁷]triaconta-4(8),6,18-triene-12-carboxylic acid

Formula:

C55H86O13N8

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0423368

AD51356

Formula: C50H78O9N8

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C(CO)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C)C(N)O

HBA:	17	RingCount:	9
HBD:	14	FractionCSP3:	0.8
AlogP:	3.18	Num_rotatable_bonds:	13
MolWt:	935.22	Num_heavy_atoms:	67
TPSA:	298.71	NumAromaticRings:	2