GD146962

Name:

2-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-47-chloro-48-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-18,20,23,26,32,35,37,42,44-nonahydroxy-19-{[1-hydroxy-4-methyl-2-(methylamino)pentylidene]amino}-22-[(C-hydroxycarbonimidoyl)methyl]-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(48),9,11,14,16,20,23,26,29,31,33(45),34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid

Formula:

C73H86O28N9Cl

Smiles:

CNC(CC(C)C)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(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)Oc2ccc(cc2Cl)C1O

Aglycone:

CNC(CC(C)C)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(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

Sugarmoiety:

CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

• CNP0197758

AD46644

Formula: C61H66O19N9Cl

Smiles:

CNC(CC(C)C)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(OC3CC(C)(N)C(O)C(C)O3)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O

HBA:	28	RingCount:	11
HBD:	18	FractionCSP3:	0.37
AlogP:	8.07	Num_rotatable_bonds:	10
MolWt:	1252.69	Num_heavy_atoms:	89
TPSA:	473.27	NumAromaticRings:	5