GD131126

Name:

2-[(8-{2-[2-(2-amino-4-methylpentanamido)-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanamido]-3-carbamoylpropanamido}-19-chloro-15-hydroxy-11-(4-hydroxyphenyl)-9,12-dioxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxa-10,13-diazatricyclo[14.2.2.1³,⁷]henicosa-1(18),3(21),4,6,16,19-hexaen-14-yl)formamido]-2-(3,5-dihydroxyphenyl)acetic acid

Formula:

C60H64O22N8Cl2

Smiles:

CC(C)CC(N)C(O)=NC(C(O)=NC(CC(=N)O)C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(O)=NC(C(=O)O)c2cc(O)cc(O)c2)C(O)c2ccc(c(Cl)c2)Oc2cc1ccc2OC1OC(CO)C(O)C(O)C1O)C(O)c1ccc(O)c(Cl)c1

Aglycone:

CC(C)CC(N)C(O)=NC(C(O)=NC(CC(=N)O)C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(O)=NC(C(=O)O)c2cc(O)cc(O)c2)C(O)c2ccc(c(Cl)c2)Oc2cc1ccc2O)C(O)c1ccc(O)c(Cl)c1

Sugarmoiety:

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

Other Identifiers

• CNP0155079

AD53130

Formula: C54H54O17N8Cl2

Smiles:

CC(C)CC(N)C(O)=NC(C(O)=NC(CC(=N)O)C(O)=NC1C(O)=NC(c2ccc(O)cc2)C(O)=NC(C(O)=NC(C(=O)O)c2cc(O)cc(O)c2)C(O)c2ccc(c(Cl)c2)Oc2cc1ccc2O)C(O)c1ccc(O)c(Cl)c1

HBA:	25	RingCount:	7
HBD:	18	FractionCSP3:	0.27
AlogP:	7.85	Num_rotatable_bonds:	17
MolWt:	1133.95	Num_heavy_atoms:	79
TPSA:	453.78	NumAromaticRings:	5