GD142444

Name:

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

Formula:

C87H86O30N8Cl4

Smiles:

CCCCCCCCCCCC(O)=NC1C(Oc2c3cc4cc2Oc2c(Cl)cc(cc2Cl)C(O)C2N=C(O)C(N=C(O)C4N=C(O)C4N=C(O)C(N=C(O)C(NC)c5ccc(O)c(c5)Oc5cc(O)c(Cl)c4c5)C(O)c4ccc(c(Cl)c4)O3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)N=C2O)OC(C(=O)O)C(O)C1O

Aglycone:

CCCCCCCCCCCC(=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:

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

Other Identifiers

• CNP0339574

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

AD45349

Formula: C12H25ON

Smiles:

CCCCCCCCCCCC(=N)O

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	0.92
AlogP:	4.44	Num_rotatable_bonds:	10
MolWt:	199.34	Num_heavy_atoms:	14
TPSA:	44.08	NumAromaticRings:	0