GD116004

Name:

11-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-34-cyclohexyl-15-hydroxy-17,28-bis(hydroxymethyl)-23-[(1H-imidazol-5-yl)methyl]-17,21,22,28-tetramethyl-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:

C62H90O12N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C3(C)C(=CC4C#CC5CCCC56C(O)=NC(C(CCC(N)O)c5cnc[nH]5)C6CC5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC3(C)C4C56C3CCCCC3)C2C1

Aglycone:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C3(C)C(=CC4C#CC5CCCC56C(O)=NC(C(CCC(N)O)c5cnc[nH]5)C6CC5C(O)C(O)C(C)(CO)C6CCC3(C)C4C56C3CCCCC3)C2C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0252425

AD45995

Formula: C57H82O8N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C3(C)C(=CC4C#CC5CCCC56C(O)=NC(C(CCC(N)O)c5cnc[nH]5)C6CC5C(O)C(O)C(C)(CO)C6CCC3(C)C4C56C3CCCCC3)C2C1

HBA:	14	RingCount:	11
HBD:	11	FractionCSP3:	0.79
AlogP:	7.07	Num_rotatable_bonds:	11
MolWt:	979.32	Num_heavy_atoms:	71
TPSA:	254.42	NumAromaticRings:	2