GD144308

Name:

12-{3-amino-1,3-dihydroxy-2-[({2-[(3-methylcyclohexyl)amino]ethyl}amino)methyl]propyl}-7-hydroxy-5,28-bis(hydroxymethyl)-12-(1H-imidazol-4-yl)-3,5,28,42-tetramethyl-15-oxo-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-14,34,36,38-tetraazadodecacyclo[21.19.3.2¹,⁴.1⁹,¹³.0²,²³.0³,⁸.0¹⁶,²⁰.0²⁵,⁴².0²⁶,³¹.0³²,⁴¹.0³⁵,³⁹.0¹⁶,⁴⁶]octatetraconta-10,24,35(39),36-tetraen-21-yne-31-carboxylic acid

Formula:

C72H105O13N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC3C4C2N=C(O)C42CCCC2C#CC24C=C5C6CC(C)(CO)CCC6(C(=O)O)C6CNc7[nH]cnc7CC6C5(C)C5(CCC2)CCC2C(C)(CO)C(OC6OCC(O)C(O)C6O)C(O)C3C2(C)C45)C1

Aglycone:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC3C4C2N=C(O)C42CCCC2C#CC24C=C5C6CC(C)(CO)CCC6(C(=O)O)C6CNc7[nH]cnc7CC6C5(C)C5(CCC2)CCC2C(C)(CO)C(O)C(O)C3C2(C)C45)C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0087428

AD57999

Formula: C67H97O9N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC3C4C2N=C(O)C42CCCC2C#CC24C=C5C6CC(C)(CO)CCC6(C(=O)O)C6CNc7[nH]cnc7CC6C5(C)C5(CCC2)CCC2C(C)(CO)C(O)C(O)C3C2(C)C45)C1

HBA:	18	RingCount:	14
HBD:	15	FractionCSP3:	0.79
AlogP:	5.6	Num_rotatable_bonds:	13
MolWt:	1172.57	Num_heavy_atoms:	85
TPSA:	310.74	NumAromaticRings:	2