GD144279

Name:

22-(carbamoylmethyl)-47,49-dichloro-19-[2-(dimethylamino)-4-methylpentanamido]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-48-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Formula:

C62H64O22N8Cl2

Smiles:

CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)C1O)N(C)C

Aglycone:

CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C

Sugarmoiety:

OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0320853

AD48829

Formula: C56H54O17N8Cl2

Smiles:

CC(C)CC(C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)N(C)C

HBA:	25	RingCount:	10
HBD:	15	FractionCSP3:	0.3
AlogP:	8.83	Num_rotatable_bonds:	8
MolWt:	1157.97	Num_heavy_atoms:	81
TPSA:	420.0	NumAromaticRings:	5