GD140172

Name:

30-[4-amino-2,4-dihydroxy-1-(1H-imidazol-4-yl)-3-({[2-(N'-methylcarbamimidamido)ethyl]amino}methyl)butyl]-38-hydroxy-15,40-bis(hydroxymethyl)-15,36,40,44-tetramethyl-28-oxo-39-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9,29-tetraazadodecacyclo[32.10.2.0¹,¹⁸.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²⁰,³⁵.0²³,²⁷.0²⁷,³¹.0³²,³⁷.0³⁵,⁴⁴.0³⁶,⁴¹]hexatetraconta-4(8),6,18,33-tetraen-21-yne-12-carboxylic acid

Formula:

C66H95O13N11

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]cnc6CC5C45CCC4=CC(C13)C1C(O)C(OC3OCC(O)C(O)C3O)C(C)(CO)C3CCC5(C)C42C13C

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]cnc6CC5C45CCC4=CC(C13)C1C(O)C(O)C(C)(CO)C3CCC5(C)C42C13C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0095671

AD56517

Formula: C61H87O9N11

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]cnc6CC5C45CCC4=CC(C13)C1C(O)C(O)C(C)(CO)C3CCC5(C)C42C13C

HBA:	20	RingCount:	14
HBD:	17	FractionCSP3:	0.75
AlogP:	3.0	Num_rotatable_bonds:	13
MolWt:	1118.43	Num_heavy_atoms:	81
TPSA:	346.62	NumAromaticRings:	2