GD126191

Name:

18-{3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]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]hexacyclo[17.7.1.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacos-3-en-16-yne-10-carboxylic acid

Formula:

C56H85O12N5

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23CCC4(C(=O)O)CCC(C)(CO)CC4C2=CCC2C4(C)C1C(O)C(OC1OCC(O)C(O)C1O)C(C)(CO)C4CCC23C)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23CCC4(C(=O)O)CCC(C)(CO)CC4C2=CCC2C4(C)C1C(O)C(O)C(C)(CO)C4CCC23C)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0362824

AD51042

Formula: C51H77O8N5

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23CCC4(C(=O)O)CCC(C)(CO)CC4C2=CCC2C4(C)C1C(O)C(O)C(C)(CO)C4CCC23C)C(N)O

HBA:	13	RingCount:	9
HBD:	11	FractionCSP3:	0.82
AlogP:	5.29	Num_rotatable_bonds:	11
MolWt:	888.2	Num_heavy_atoms:	64
TPSA:	237.77	NumAromaticRings:	1