GD137106

Name:

10-({3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-9-hydroxy-7,18-bis(hydroxymethyl)-2,3,7,11,18-pentamethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[14.7.2.0²,¹⁵.0³,¹².0⁶,¹¹.0²⁰,²⁵]pentacos-14-ene-25-carboxylic acid

Formula:

C54H84O12N4

Smiles:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC2(C)C13C

Aglycone:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC2(C)C13C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0227208

AD55406

Formula: C49H76O8N4

Smiles:

CC1(CO)CC2CCCC3CC2(C(=O)O)C(C1)C1=CCC2C4(C)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC2(C)C13C

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.86
AlogP:	6.48	Num_rotatable_bonds:	10
MolWt:	849.17	Num_heavy_atoms:	61
TPSA:	225.74	NumAromaticRings:	1