GD126099

Name:

21-({3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-20-hydroxy-7,18-bis(hydroxymethyl)-12-[(1H-imidazol-5-yl)methyl]-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:

C57H86O12N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCCC5(CC=C3C2C1)C1(C)C(CC2C(C(CCC(N)O)c3cnc[nH]3)N=C(O)C23CCCC3)C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C1CCC45C

Aglycone:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCCC5(CC=C3C2C1)C1(C)C(CC2C(C(CCC(N)O)c3cnc[nH]3)N=C(O)C23CCCC3)C(O)C(O)C(C)(CO)C1CCC45C

Sugarmoiety:

OC1COC(O)C(O)C1O

Other Identifiers

• CNP0260270

AD51006

Formula: C52H78O8N6

Smiles:

CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C34CCCC5(CC=C3C2C1)C1(C)C(CC2C(C(CCC(N)O)c3cnc[nH]3)N=C(O)C23CCCC3)C(O)C(O)C(C)(CO)C1CCC45C

HBA:	14	RingCount:	10
HBD:	11	FractionCSP3:	0.81
AlogP:	6.57	Num_rotatable_bonds:	12
MolWt:	915.23	Num_heavy_atoms:	66
TPSA:	254.42	NumAromaticRings:	2