GD127098

Name:

31-[4-amino-3-({[2-(ethylamino)ethyl]amino}methyl)-2,4-dihydroxy-1-(1H-imidazol-4-yl)butyl]-27-hydroxy-6,25-bis(hydroxymethyl)-6,20,21,25,42-pentamethyl-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:

C63H95O13N9

Smiles:

CCNCCNCC(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(C)C24

Aglycone:

CCNCCNCC(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(C)C24

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0101104

AD51455

Formula: C58H87O9N9

Smiles:

CCNCCNCC(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(C)C24

HBA:	18	RingCount:	11
HBD:	15	FractionCSP3:	0.79
AlogP:	3.55	Num_rotatable_bonds:	14
MolWt:	1054.39	Num_heavy_atoms:	76
TPSA:	310.74	NumAromaticRings:	2