GD128552

Name:

26-{3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}-35-cyclopentyl-28-hydroxy-7,30-bis(hydroxymethyl)-7,30,34-trimethyl-29-[(3,4,5-trihydroxyoxan-2-yl)oxy]-13,15,17-triazaoctacyclo[25.7.1.0⁴,²¹.0⁵,¹⁰.0¹¹,²⁰.0¹⁴,¹⁸.0²¹,³⁴.0³¹,³⁵]pentatriaconta-3,14(18),15-trien-24-yne-10-carboxylic acid

Formula:

C65H96O12N8

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23C(=CCC4C5(C6CCCC6)C1C(O)C(OC1OCC(O)C(O)C1O)C(C)(CO)C5CCC42C)C1CC(C)(CO)CCC1(C(=O)O)C1CNc2[nH]cnc2CC13)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23C(=CCC4C5(C6CCCC6)C1C(O)C(O)C(C)(CO)C5CCC42C)C1CC(C)(CO)CCC1(C(=O)O)C1CNc2[nH]cnc2CC13)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0417581

AD52073

Formula: C60H88O8N8

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1C1C#CCCC23C(=CCC4C5(C6CCCC6)C1C(O)C(O)C(C)(CO)C5CCC42C)C1CC(C)(CO)CCC1(C(=O)O)C1CNc2[nH]cnc2CC13)C(N)O

HBA:	16	RingCount:	12
HBD:	13	FractionCSP3:	0.8
AlogP:	6.31	Num_rotatable_bonds:	12
MolWt:	1049.41	Num_heavy_atoms:	76
TPSA:	278.48	NumAromaticRings:	2