GD126968

Name:

23-({3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-24-hydroxy-15,26-bis(hydroxymethyl)-1,15,22,26,30-pentamethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9-triazaheptacyclo[16.12.0.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²¹,³⁰.0²²,²⁷]triaconta-4(8),6,18-triene-12-carboxylic acid

Formula:

C58H90O12N8

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0363577

AD51398

Formula: C53H82O8N8

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C43C)C12C)C(N)O

HBA:	16	RingCount:	10
HBD:	13	FractionCSP3:	0.81
AlogP:	5.13	Num_rotatable_bonds:	12
MolWt:	959.29	Num_heavy_atoms:	69
TPSA:	278.48	NumAromaticRings:	2