GD122772

Name:

18-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-20-hydroxy-7,22-bis(hydroxymethyl)-7,22,26,27-tetramethyl-12-pentyl-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:

C56H86O12N4

Smiles:

CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C4CCC3(C)C21CCC#CC5C1C(CO)C(O)=NC1C(CCCN)c1cnc[nH]1

Aglycone:

CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C5C(O)C(O)C(C)(CO)C4CCC3(C)C21CCC#CC5C1C(CO)C(O)=NC1C(CCCN)c1cnc[nH]1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0100597

AD49509

Formula: C51H78O8N4

Smiles:

CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C5C(O)C(O)C(C)(CO)C4CCC3(C)C21CCC#CC5C1C(CO)C(O)=NC1C(CCCN)c1cnc[nH]1

HBA:	12	RingCount:	8
HBD:	10	FractionCSP3:	0.82
AlogP:	6.38	Num_rotatable_bonds:	14
MolWt:	875.2	Num_heavy_atoms:	63
TPSA:	225.74	NumAromaticRings:	1