GD146264

Name:

18-{2-[4-amino-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-20-hydroxy-7,22-bis(hydroxymethyl)-7,22,26,27-tetramethyl-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[17.7.1.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacos-3-en-16-yne-10-carboxylic acid

Formula:

C53H81O12N5

Smiles:

CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)C(CO)C1C1C#CCCC23CCC4(C(=O)O)CCC(C)(CO)CC4C2=CCC2C4(C)C1C(O)C(OC1OCC(O)C(O)C1O)C(C)(CO)C4CCC23C

Aglycone:

CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)C(CO)C1C1C#CCCC23CCC4(C(=O)O)CCC(C)(CO)CC4C2=CCC2C4(C)C1C(O)C(O)C(C)(CO)C4CCC23C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0421075

AD58662

Formula: C48H73O8N5

Smiles:

CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)C(CO)C1C1C#CCCC23CCC4(C(=O)O)CCC(C)(CO)CC4C2=CCC2C4(C)C1C(O)C(O)C(C)(CO)C4CCC23C

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.81
AlogP:	4.02	Num_rotatable_bonds:	12
MolWt:	848.14	Num_heavy_atoms:	61
TPSA:	237.77	NumAromaticRings:	1