GD117276

Name:

22-(2-carbamoylethyl)-47,49-dichloro-19-[2-(dimethylamino)propanamido]-32,35,37,48-tetrahydroxy-20,23,26,42,44-pentaoxo-2-{[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-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylic acid

Formula:

C60H60O21N8Cl2

Smiles:

CC(C(O)=NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2O)C2N=C(O)C(N=C(O)C3N=C(O)C(CCC(=N)O)N=C1O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C2O)N(C)C

Aglycone:

CC(C(O)=NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2N=C(O)C(N=C(O)C3N=C(O)C(CCC(=N)O)N=C1O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C2O)N(C)C

Sugarmoiety:

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

Other Identifiers

• CNP0161613

AD46735

Formula: C54H50O16N8Cl2

Smiles:

CC(C(O)=NC1Cc2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2Cl)C(O)C2N=C(O)C(N=C(O)C3N=C(O)C(CCC(=N)O)N=C1O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)O)N=C2O)N(C)C

HBA:	24	RingCount:	10
HBD:	14	FractionCSP3:	0.27
AlogP:	8.7	Num_rotatable_bonds:	7
MolWt:	1113.92	Num_heavy_atoms:	78
TPSA:	399.77	NumAromaticRings:	5