GD126207

Name:

31-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)-3-({[2-(N'-methylcarbamimidamido)ethyl]amino}methyl)butyl]-42-cyclopentyl-27-hydroxy-6,25-bis(hydroxymethyl)-6,20,21,25-tetramethyl-33-oxo-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-12,14,16,32-tetraazadecacyclo[22.16.2.0³,²⁰.0⁴,⁹.0¹⁰,¹⁹.0¹³,¹⁷.0²¹,⁴¹.0²⁸,⁴².0³⁰,³⁴.0³⁴,³⁸]dotetraconta-2,13(17),14-trien-39-yne-9-carboxylic acid

Formula:

C67H101O13N11

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]cnc6CC5C4(C)C4(C)CCC5C(C)(CO)C(OC6OCC(O)C(O)C6O)C(O)C(CC13)C5(C1CCCC1)C24

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]cnc6CC5C4(C)C4(C)CCC5C(C)(CO)C(O)C(O)C(CC13)C5(C1CCCC1)C24

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0093636

AD51049

Formula: C62H93O9N11

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]cnc6CC5C4(C)C4(C)CCC5C(C)(CO)C(O)C(O)C(CC13)C5(C1CCCC1)C24

HBA:	20	RingCount:	12
HBD:	17	FractionCSP3:	0.79
AlogP:	3.86	Num_rotatable_bonds:	14
MolWt:	1136.49	Num_heavy_atoms:	82
TPSA:	346.62	NumAromaticRings:	2