GD155555

Name:

18-{3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}-20-hydroxy-7,22-bis(hydroxymethyl)-12-[(1H-imidazol-5-yl)methyl]-7,22,26,27-tetramethyl-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[17.7.1.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacos-3-en-16-yne-10-carboxylic acid

Formula:

C58H84O12N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC#CC(C5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

Aglycone:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC#CC(C5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0156399

AD61696

Formula: C53H76O8N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC#CC(C5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

HBA:	14	RingCount:	10
HBD:	11	FractionCSP3:	0.77
AlogP:	6.04	Num_rotatable_bonds:	11
MolWt:	925.22	Num_heavy_atoms:	67
TPSA:	254.42	NumAromaticRings:	2