GD134965

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]heptacyclo[17.7.1.0¹,¹⁶.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacosa-3,16-diene-10-carboxylic acid

Formula:

C55H80O13N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC5=CC(C6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C6C(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

Aglycone:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC5=CC(C6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C6C(O)C(O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0206294

AD54597

Formula: C50H72O9N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCC5=CC(C6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C6C(O)C(O)C(C)(CO)C7CCC3(C)C5(CC=C4C2C1)C67C

HBA:	15	RingCount:	10
HBD:	12	FractionCSP3:	0.76
AlogP:	4.4	Num_rotatable_bonds:	12
MolWt:	901.16	Num_heavy_atoms:	65
TPSA:	274.65	NumAromaticRings:	2