GD149140

Name:

21-({3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-20-hydroxy-7,18-bis(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:

C55H87O12N5

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C45CCCC3(CC=C4C3CC(C)(CO)CCC3(C(=O)O)CC5)C12C)C(N)O

Aglycone:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C45CCCC3(CC=C4C3CC(C)(CO)CCC3(C(=O)O)CC5)C12C)C(N)O

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0392158

AD59639

Formula: C50H79O8N5

Smiles:

CNCC(CC(c1cnc[nH]1)C1N=C(O)C2(CCCC2)C1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C45CCCC3(CC=C4C3CC(C)(CO)CCC3(C(=O)O)CC5)C12C)C(N)O

HBA:	13	RingCount:	9
HBD:	11	FractionCSP3:	0.86
AlogP:	5.82	Num_rotatable_bonds:	12
MolWt:	878.21	Num_heavy_atoms:	63
TPSA:	237.77	NumAromaticRings:	1