GD126808

Name:

20-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-19-hydroxy-8,17-bis(hydroxymethyl)-1,2,8,15,17-pentamethyl-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰.0¹⁶,²³]tetracos-11-ene-5-carboxylic acid

Formula:

C49H77O12N5

Smiles:

CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC3NCC5(CC6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C3C45C)C2C1

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC3NCC5(CC6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(O)C(C)(CO)C3C45C)C2C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0164297

AD51326

Formula: C44H69O8N5

Smiles:

CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C3(C)CC3NCC5(CC6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(O)C(C)(CO)C3C45C)C2C1

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.84
AlogP:	3.53	Num_rotatable_bonds:	11
MolWt:	796.06	Num_heavy_atoms:	57
TPSA:	237.77	NumAromaticRings:	1