GD120015

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)-7,22,26,27-tetramethyl-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptacyclo[17.7.1.0¹,¹⁶.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacosa-3,16-diene-10-carboxylic acid

Formula:

C54H80O12N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC5=CC(C6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C6C(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC5=CC(C6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C6C(O)C(O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0095394

AD48166

Formula: C49H72O8N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC5=CC(C6C(C(CCC(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C6C(O)C(O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

HBA:	12	RingCount:	10
HBD:	10	FractionCSP3:	0.82
AlogP:	6.16	Num_rotatable_bonds:	9
MolWt:	845.13	Num_heavy_atoms:	61
TPSA:	225.74	NumAromaticRings:	1