GD123605

Name:

5,32,63,65-tetrachloro-64-({4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-2,18,21,26,31,35,38,44,47,49,54,56,59-tridecahydroxy-22-(methylamino)-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),30,32,35,38,41,43,45(57),46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid

Formula:

C81H78O24N8Cl4

Smiles:

CNC1C(O)=NC2C(O)=NC(C(O)=NC3C(O)=NC4C(O)=NC(C(O)=NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)C(O)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4OC3OC(CO)C(O)C(O)C3N=C(O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O

Aglycone:

CC(C)CCCCCCCCC(=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-c5cc4ccc5O)C(O)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O)Oc3ccc(cc3Cl)C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O

Sugarmoiety:

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

Other Identifiers

• CNP0304022

AD45245

Formula: C63H45O19N7Cl4

Smiles:

CNC1C(O)=NC2C(O)=NC(C(O)=NC3C(O)=NC4C(O)=NC(C(O)=NC(C(=O)O)c5cc(O)cc(O)c5-c5cc4ccc5O)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:	11.08	Num_rotatable_bonds:	2
MolWt:	1297.85	Num_heavy_atoms:	89
TPSA:	434.4	NumAromaticRings:	7

AD49097

Formula: C12H25ON

Smiles:

CC(C)CCCCCCCCC(=N)O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.92
AlogP:	4.3	Num_rotatable_bonds:	9
MolWt:	199.34	Num_heavy_atoms:	14
TPSA:	44.08	NumAromaticRings:	0