GD140938

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]heptacyclo[17.7.1.0¹,¹⁶.0⁴,¹³.0⁵,¹⁰.0¹³,²⁶.0²³,²⁷]heptacosa-3,16-diene-10-carboxylic acid

Formula:

C53H80O13N4

Smiles:

CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC34C5=CC(C6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C6C(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C(CCC3(C)C21CC5)C64C

Aglycone:

CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC34C5=CC(C6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C6C(O)C(O)C(C)(CO)C(CCC3(C)C21CC5)C64C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0096584

AD56818

Formula: C48H72O9N4

Smiles:

CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC34C5=CC(C6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C6C(O)C(O)C(C)(CO)C(CCC3(C)C21CC5)C64C

HBA:	13	RingCount:	9
HBD:	11	FractionCSP3:	0.81
AlogP:	4.84	Num_rotatable_bonds:	11
MolWt:	849.12	Num_heavy_atoms:	61
TPSA:	245.97	NumAromaticRings:	1