GD147173

Name:

18-{3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}-27-cyclohexyl-20-hydroxy-7,22-bis(hydroxymethyl)-12-[(1H-imidazol-5-yl)methyl]-7,22,26-trimethyl-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:

C63H92O12N6

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)C56C1CCCCC1

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)C56C1CCCCC1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0192974

AD58951

Formula: C58H84O8N6

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)C56C1CCCCC1

HBA:	14	RingCount:	11
HBD:	11	FractionCSP3:	0.79
AlogP:	7.6	Num_rotatable_bonds:	12
MolWt:	993.34	Num_heavy_atoms:	72
TPSA:	254.42	NumAromaticRings:	2