GD131830

Name:

34-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)-3-({[2-(N'-methylcarbamimidamido)ethyl]amino}methyl)butyl]-38-hydroxy-19,40-bis(hydroxymethyl)-19,40,44,45-tetramethyl-32-oxo-39-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9,11,13,33-tetraazaundecacyclo[35.7.1.0¹,²⁴.0⁵,²².0⁵,⁴⁴.0⁶,¹⁵.0⁸,¹².0¹⁶,²¹.0²⁷,³¹.0³¹,³⁵.0⁴¹,⁴⁵]pentatetraconta-8(12),10,22-trien-25-yne-16-carboxylic acid

Formula:

C65H97O13N11

Smiles:

CNC(=N)NCCNCC(C(N)O)C(O)C(c1cnc[nH]1)C1N=C(O)C23CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C45CCCC24C2(C)C(CC13)C(O)C(OC1OCC(O)C(O)C1O)C(C)(CO)C2CCC54C

Aglycone:

CNC(=N)NCCNCC(C(N)O)C(O)C(c1cnc[nH]1)C1N=C(O)C23CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C45CCCC24C2(C)C(CC13)C(O)C(O)C(C)(CO)C2CCC54C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0419236

AD53392

Formula: C60H89O9N11

Smiles:

CNC(=N)NCCNCC(C(N)O)C(O)C(c1cnc[nH]1)C1N=C(O)C23CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C45CCCC24C2(C)C(CC13)C(O)C(O)C(C)(CO)C2CCC54C

HBA:	20	RingCount:	12
HBD:	17	FractionCSP3:	0.78
AlogP:	3.22	Num_rotatable_bonds:	13
MolWt:	1108.44	Num_heavy_atoms:	80
TPSA:	346.62	NumAromaticRings:	2