GD131381

Name:

18-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-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:

C54H82O13N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(C(CCCN)c6cnc[nH]6)N=C(O)C5(CO)CCCO)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(C(CCCN)c6cnc[nH]6)N=C(O)C5(CO)CCCO)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0100570

AD53232

Formula: C49H74O9N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(C(CCCN)c6cnc[nH]6)N=C(O)C5(CO)CCCO)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.82
AlogP:	4.72	Num_rotatable_bonds:	13
MolWt:	863.15	Num_heavy_atoms:	62
TPSA:	245.97	NumAromaticRings:	1