GD116682

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)-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:

C60H89O12N7

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23C(=CCC4C5(C)C1C(O)C(OC1OCC(O)C(O)C1O)C(C)(CO)C5CCC42C)C1CC(C)(CO)CCC1(C(=O)O)CC3Cc1cnc[nH]1)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23C(=CCC4C5(C)C1C(O)C(O)C(C)(CO)C5CCC42C)C1CC(C)(CO)CCC1(C(=O)O)CC3Cc1cnc[nH]1)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0417411

AD46381

Formula: C55H81O8N7

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23C(=CCC4C5(C)C1C(O)C(O)C(C)(CO)C5CCC42C)C1CC(C)(CO)CCC1(C(=O)O)CC3Cc1cnc[nH]1)C(N)O

HBA:	15	RingCount:	10
HBD:	12	FractionCSP3:	0.78
AlogP:	5.49	Num_rotatable_bonds:	13
MolWt:	968.29	Num_heavy_atoms:	70
TPSA:	266.45	NumAromaticRings:	2