GD147598

Name:

2-({6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-8-methylnonylidene)amino]oxan-2-yl}oxy)-5,32,43,63,65-pentachloro-18,21,26,31,35,38,47,49,54,56,59,64-dodecahydroxy-22-(methylamino)-44-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]hexahexaconta-3,5,8,10,12(64),14,16,20,23,25,27(61),29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid

Formula:

C86H81O30N8Cl5

Smiles:

CNC1C(O)=NC2C(O)=NC(C(O)=NC3C(O)=NC4C(O)=NC(C(O)=NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4cc(Cl)c5OC4OC(CO)C(O)C(O)C4O)C(OC4OC(C(=O)O)C(O)C(O)C4N=C(O)CCCCCCC(C)C)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O

Aglycone:

CC(C)CCCCCCC(=N)O.CNC1C(O)=NC2C(O)=NC(C(O)=NC3C(O)=NC4C(O)=NC(C(O)=NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4cc(Cl)c5O)C(O)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O

Sugarmoiety:

O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O

Other Identifiers

• CNP0263765

AD49937

Formula: C10H21ON

Smiles:

CC(C)CCCCCCC(=N)O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.9
AlogP:	3.52	Num_rotatable_bonds:	7
MolWt:	171.28	Num_heavy_atoms:	12
TPSA:	44.08	NumAromaticRings:	0

AD50348

Formula: C64H44O19N7Cl5

Smiles:

CNC1C(O)=NC2C(O)=NC(C(O)=NC3C(O)=NC4C(O)=NC(C(O)=NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4cc(Cl)c5O)C(O)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O

HBA:	26	RingCount:	13
HBD:	16	FractionCSP3:	0.17
AlogP:	11.74	Num_rotatable_bonds:	2
MolWt:	1332.3	Num_heavy_atoms:	90
TPSA:	434.4	NumAromaticRings:	7