GD125403

Name:

18-{2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-12-ethyl-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:

C53H80O13N4

Smiles:

CCC1CC2(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(CCC(N)O)c1cnc[nH]1

Aglycone:

CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C5C(O)C(O)C(C)(CO)C4CCC3(C)C21CCC#CC5C1C(CO)C(O)=NC1C(CCC(N)O)c1cnc[nH]1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0088595

AD50716

Formula: C48H72O9N4

Smiles:

CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C5C(O)C(O)C(C)(CO)C4CCC3(C)C21CCC#CC5C1C(CO)C(O)=NC1C(CCC(N)O)c1cnc[nH]1

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.81
AlogP:	4.53	Num_rotatable_bonds:	11
MolWt:	849.12	Num_heavy_atoms:	61
TPSA:	245.97	NumAromaticRings:	1