GD125030

Name:

21-({3-[4-amino-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-18-(1,2-dihydroxyethyl)-20-hydroxy-7-(hydroxymethyl)-7,14,18,22-tetramethyl-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[11.9.3.0¹,¹⁴.0⁴,¹³.0⁵,¹⁰.0¹⁷,²²]pentacos-3-ene-10-carboxylic acid

Formula:

C54H84O12N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(C(CCCN)c3cnc[nH]3)N=C(O)C23CCCC3)C(O)C(OC2OCC(O)C(O)C2O)C(C)(C(O)CO)C1CCC45C

Aglycone:

CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(C(CCCN)c3cnc[nH]3)N=C(O)C23CCCC3)C(O)C(O)C(C)(C(O)CO)C1CCC45C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0091005

AD50559

Formula: C49H76O8N4

Smiles:

CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C)C(CC2C(C(CCCN)c3cnc[nH]3)N=C(O)C23CCCC3)C(O)C(O)C(C)(C(O)CO)C1CCC45C

HBA:	12	RingCount:	9
HBD:	10	FractionCSP3:	0.86
AlogP:	6.42	Num_rotatable_bonds:	11
MolWt:	849.17	Num_heavy_atoms:	61
TPSA:	225.74	NumAromaticRings:	1