GD119121

Name:

23-({2-[4-amino-2,4-dihydroxy-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:

C55H86O14N8

Smiles:

CNCC(C(N)O)C(O)C(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

Aglycone:

CNCC(C(N)O)C(O)C(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

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0416182

AD47684

Formula: C50H78O10N8

Smiles:

CNCC(C(N)O)C(O)C(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

HBA:	18	RingCount:	9
HBD:	15	FractionCSP3:	0.8
AlogP:	2.15	Num_rotatable_bonds:	13
MolWt:	951.22	Num_heavy_atoms:	68
TPSA:	318.94	NumAromaticRings:	2