GD145863

Name:

2-{[23-(carbamoylmethyl)-13,27-dihydroxy-17-(4-hydroxyphenyl)-26-[4-methyl-2-(methylamino)pentanamido]-16,19,22,25-tetraoxo-35-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxa-15,18,21,24-tetraazapentacyclo[26.2.2.2⁹,¹².1³,⁷.0⁵,²⁰]pentatriaconta-1(30),3(35),4,6,9,11,28,31,33-nonaen-14-yl]formamido}-2-(3,5-dihydroxyphenyl)acetic acid

Formula:

C59H66O22N8

Smiles:

CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC(c3ccc(O)cc3)C(O)=NC(C(O)=NC(C(=O)O)c3cc(O)cc(O)c3)C(O)c3ccc(cc3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2)C1O

Aglycone:

CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC(c3ccc(O)cc3)C(O)=NC(C(O)=NC(C(=O)O)c3cc(O)cc(O)c3)C(O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O

Sugarmoiety:

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

Other Identifiers

• CNP0277673

AD58521

Formula: C53H56O17N8

Smiles:

CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=N)O)C(O)=NC2C(O)=NC(c3ccc(O)cc3)C(O)=NC(C(O)=NC(C(=O)O)c3cc(O)cc(O)c3)C(O)c3ccc(cc3)Oc3cc2cc(c3O)Oc2ccc(cc2)C1O

HBA:	25	RingCount:	9
HBD:	16	FractionCSP3:	0.28
AlogP:	7.2	Num_rotatable_bonds:	12
MolWt:	1077.07	Num_heavy_atoms:	78
TPSA:	428.79	NumAromaticRings:	5