GD146616

Name:

24-(7'-{3-amino-1,3-dihydroxy-2-[({2-[(3-methylcyclohexyl)amino]ethyl}amino)methyl]propyl}-7'-(1H-imidazol-4-yl)-2'-oxo-1',2',3'a,4',7',7'a-hexahydrospiro[cyclopentane-1,3'-indol]-4'-yl)-25-hydroxy-16,27-bis(hydroxymethyl)-2,16,23,27-tetramethyl-26-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6,8,10-triazaoctacyclo[19.9.3.0¹,²².0²,¹⁹.0³,¹².0⁵,⁹.0¹³,¹⁸.0²³,²⁸]tritriaconta-5(9),7,19-triene-13-carboxylic acid

Formula:

C70H107O13N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC(C3C(O)C(OC4OCC(O)C(O)C4O)C(C)(CO)C4CCC56CCCC(C=C7C8CC(C)(CO)CCC8(C(=O)O)C8CNc9[nH]cnc9CC8C75C)C6C34C)C3C2N=C(O)C32CCCC2)C1

Aglycone:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC(C3C(O)C(O)C(C)(CO)C4CCC56CCCC(C=C7C8CC(C)(CO)CCC8(C(=O)O)C8CNc9[nH]cnc9CC8C75C)C6C34C)C3C2N=C(O)C32CCCC2)C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0104027

AD58772

Formula: C65H99O9N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC(C3C(O)C(O)C(C)(CO)C4CCC56CCCC(C=C7C8CC(C)(CO)CCC8(C(=O)O)C8CNc9[nH]cnc9CC8C75C)C6C34C)C3C2N=C(O)C32CCCC2)C1

HBA:	18	RingCount:	13
HBD:	15	FractionCSP3:	0.82
AlogP:	5.98	Num_rotatable_bonds:	14
MolWt:	1150.56	Num_heavy_atoms:	83
TPSA:	310.74	NumAromaticRings:	2