GD115624

Name:

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

C56H84O12N4

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)(CO)C6CCC3(C)C(CC=C4C2C1)C56C1CCCCC1

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C1CCCCC1

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0099731

AD45773

Formula: C51H76O8N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C1CCCCC1

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.82
AlogP:	6.14	Num_rotatable_bonds:	11
MolWt:	873.19	Num_heavy_atoms:	63
TPSA:	225.74	NumAromaticRings:	1