GD152622

Name:

2-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-26-hydroxy-13,24-bis(hydroxymethyl)-13,20,24,29-tetramethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-28-azaheptacyclo[20.4.2.1¹,¹⁹.0⁷,¹⁶.0⁷,²⁰.0¹⁰,¹⁵.0²³,²⁹]nonacos-16-en-3-yne-10-carboxylic acid

Formula:

C52H77O12N5

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C56CNC7CC3(C)C(CC=C4C2C1)C5(C)C7C(C)(CO)C(OC1OCC(O)C(O)C1O)C6O

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C56CNC7CC3(C)C(CC=C4C2C1)C5(C)C7C(C)(CO)C(O)C6O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0422138

AD60756

Formula: C47H69O8N5

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C56CNC7CC3(C)C(CC=C4C2C1)C5(C)C7C(C)(CO)C(O)C6O

HBA:	13	RingCount:	9
HBD:	11	FractionCSP3:	0.81
AlogP:	3.53	Num_rotatable_bonds:	10
MolWt:	832.1	Num_heavy_atoms:	60
TPSA:	237.77	NumAromaticRings:	1