GD153706

Name:

2-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-47,49-dichloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44,48-nonahydroxy-19-{[1-hydroxy-2-(4-hydroxyphenyl)-2-(methylamino)ethylidene]amino}-18-{[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(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:

C74H69O25N8Cl3

Smiles:

CNC(C(O)=NC1C(O)=NC(c2ccc(O)c(Cl)c2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1OC1OC(CO)C(O)C(O)C1O)c1ccc(O)cc1

Aglycone:

CNC(C(O)=NC1C(O)=NC(c2ccc(O)c(Cl)c2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)c1ccc(O)cc1

Sugarmoiety:

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

Other Identifiers

• CNP0126113

AD56347

Formula: C68H59O20N8Cl3

Smiles:

CNC(C(O)=NC1C(O)=NC(c2ccc(O)c(Cl)c2)C(O)=NC2C(O)=NC3C(O)=NC(C(O)=NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O)c1ccc(O)cc1

HBA:	28	RingCount:	13
HBD:	18	FractionCSP3:	0.25
AlogP:	10.17	Num_rotatable_bonds:	8
MolWt:	1378.58	Num_heavy_atoms:	96
TPSA:	469.65	NumAromaticRings:	7