GD126751

Name:

23-(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)-24-hydroxy-15,26-bis(hydroxymethyl)-1,15,22,26,30-pentamethyl-25-[(3,4,5-trihydroxyoxan-2-yl)oxy]-5,7,9-triazaheptacyclo[16.12.0.0²,¹¹.0⁴,⁸.0¹²,¹⁷.0²¹,³⁰.0²²,²⁷]triaconta-4(8),6,18-triene-12-carboxylic acid

Formula:

C68H105O13N9

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)C4CCC5(C)C(CC=C6C7CC(C)(CO)CCC7(C(=O)O)C7CNc8[nH]cnc8CC7C65C)C34C)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)C4CCC5(C)C(CC=C6C7CC(C)(CO)CCC7(C(=O)O)C7CNc8[nH]cnc8CC7C65C)C34C)C3C2N=C(O)C32CCCC2)C1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0092528

AD51301

Formula: C63H97O9N9

Smiles:

CC1CCCC(NCCNCC(C(N)O)C(O)C2(c3cnc[nH]3)C=CC(C3C(O)C(O)C(C)(CO)C4CCC5(C)C(CC=C6C7CC(C)(CO)CCC7(C(=O)O)C7CNc8[nH]cnc8CC7C65C)C34C)C3C2N=C(O)C32CCCC2)C1

HBA:	18	RingCount:	12
HBD:	15	FractionCSP3:	0.81
AlogP:	5.59	Num_rotatable_bonds:	14
MolWt:	1124.52	Num_heavy_atoms:	81
TPSA:	310.74	NumAromaticRings:	2