GD117670

Name:

11-[4-amino-1-(1H-imidazol-4-yl)butyl]-17-(1,2-dihydroxyethyl)-15-hydroxy-28-(hydroxymethyl)-17,21,22,28,34-pentamethyl-9-oxo-16-[(3,4,5-trihydroxyoxan-2-yl)oxy]-10-azaoctacyclo[16.14.2.0⁴,⁸.0⁸,¹².0¹⁴,³⁴.0²¹,³³.0²²,³¹.0²⁵,³⁰]tetratriacont-31-en-2-yne-25-carboxylic acid

Formula:

C54H80O12N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CC4C#CC5CCCC56C(O)=NC(C(CCCN)c5cnc[nH]5)C6CC5C(O)C(OC6OCC(O)C(O)C6O)C(C)(C(O)CO)C6CCC3(C)C4C56C)C2C1

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CC4C#CC5CCCC56C(O)=NC(C(CCCN)c5cnc[nH]5)C6CC5C(O)C(O)C(C)(C(O)CO)C6CCC3(C)C4C56C)C2C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0095372

AD46951

Formula: C49H72O8N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CC4C#CC5CCCC56C(O)=NC(C(CCCN)c5cnc[nH]5)C6CC5C(O)C(O)C(C)(C(O)CO)C6CCC3(C)C4C56C)C2C1

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.82
AlogP:	5.36	Num_rotatable_bonds:	9
MolWt:	845.14	Num_heavy_atoms:	61
TPSA:	225.74	NumAromaticRings:	1