GD138139

Name:

32-{3-amino-1,3-dihydroxy-2-[({2-[(3-methylcyclohexyl)amino]ethyl}amino)methyl]propyl}-27-hydroxy-6,25-bis(hydroxymethyl)-32-(1H-imidazol-4-yl)-6,20,21,25,44-pentamethyl-35-oxo-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-12,14,16,34-tetraazaundecacyclo[22.18.2.1²⁹,³³.0³,²⁰.0⁴,⁹.0¹⁰,¹⁹.0¹³,¹⁷.0²¹,⁴³.0²⁸,⁴⁴.0³⁶,⁴⁰.0³⁶,⁴⁵]pentatetraconta-2,13(17),14,30-tetraen-41-yne-9-carboxylic acid

Formula:

C70H103O13N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC3C4C2N=C(O)C42CCCC2C#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)C3C5(C)C24)C1

Aglycone:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC3C4C2N=C(O)C42CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C4(C)C4(C)CCC5C(C)(CO)C(O)C(O)C3C5(C)C24)C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0399586

AD55783

Formula: C65H95O9N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC3C4C2N=C(O)C42CCCC2C#CC2C=C4C5CC(C)(CO)CCC5(C(=O)O)C5CNc6[nH]cnc6CC5C4(C)C4(C)CCC5C(C)(CO)C(O)C(O)C3C5(C)C24)C1

HBA:	18	RingCount:	13
HBD:	15	FractionCSP3:	0.78
AlogP:	5.06	Num_rotatable_bonds:	13
MolWt:	1146.53	Num_heavy_atoms:	83
TPSA:	310.74	NumAromaticRings:	2