GD145590

Name:

18-{2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-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:

C55H80O13N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC#CC(C5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

Aglycone:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC#CC(C5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0098346

AD58426

Formula: C50H72O9N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC#CC(C5C(CO)C(O)=NC5C(CCC(N)O)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

HBA:	15	RingCount:	9
HBD:	12	FractionCSP3:	0.76
AlogP:	4.09	Num_rotatable_bonds:	12
MolWt:	901.16	Num_heavy_atoms:	65
TPSA:	274.65	NumAromaticRings:	2