GD155033

Name:

18-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}-22-(1,2-dihydroxyethyl)-20-hydroxy-7-(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:

C52H78O13N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(C(O)CO)C6CCC3(C)C(CC=C4C2C1)C56C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(C(O)CO)C6CCC3(C)C(CC=C4C2C1)C56C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0422152

AD61528

Formula: C47H70O9N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(C(O)CO)C6CCC3(C)C(CC=C4C2C1)C56C

HBA:	13	RingCount:	8
HBD:	11	FractionCSP3:	0.81
AlogP:	3.94	Num_rotatable_bonds:	11
MolWt:	835.1	Num_heavy_atoms:	60
TPSA:	245.97	NumAromaticRings:	1