GD142391

Name:

6-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-26-ethyl-7-hydroxy-9,22-bis(hydroxymethyl)-5,9,22,25-tetramethyl-8-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[16.6.2.0⁴,¹³.0⁵,¹⁰.0¹³,²⁵.0¹⁹,²⁴]hexacos-1-ene-19-carboxylic acid

Formula:

C53H84O13N4

Smiles:

CCC1C2CCCCC34CCC5C(C)(CO)C(OC6OCC(O)C(O)C6O)C(O)C(CC6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C5(C)C3CC=C(C3CC(C)(CO)CCC32C(=O)O)C14C

Aglycone:

CCC1C2CCCCC34CCC5C(C)(CO)C(O)C(O)C(CC6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C5(C)C3CC=C(C3CC(C)(CO)CCC32C(=O)O)C14C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0330863

AD57302

Formula: C48H76O9N4

Smiles:

CCC1C2CCCCC34CCC5C(C)(CO)C(O)C(O)C(CC6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C5(C)C3CC=C(C3CC(C)(CO)CCC32C(=O)O)C14C

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.85
AlogP:	5.31	Num_rotatable_bonds:	12
MolWt:	853.15	Num_heavy_atoms:	61
TPSA:	245.97	NumAromaticRings:	1