GD138633

Name:

11-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-15-hydroxy-17,28-bis(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:

C55H83O12N5

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C23CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)CCC4(C)C4(C)CCC5C(C)(CO)C(OC6OCC(O)C(O)C6O)C(O)C(CC13)C5(C)C24)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C23CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)CCC4(C)C4(C)CCC5C(C)(CO)C(O)C(O)C(CC13)C5(C)C24)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0281800

AD55941

Formula: C50H75O8N5

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C23CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)CCC4(C)C4(C)CCC5C(C)(CO)C(O)C(O)C(CC13)C5(C)C24)C(N)O

HBA:	13	RingCount:	9
HBD:	11	FractionCSP3:	0.82
AlogP:	4.76	Num_rotatable_bonds:	10
MolWt:	874.18	Num_heavy_atoms:	63
TPSA:	237.77	NumAromaticRings:	1