Geometry & MOs

Info

ID:	380931
PubChem CID:	134971531
Reduced:	O4N6C47H56 (1)
Stoich.:	A4B6C47D56 (1)
Weight, g/mol:	310.141638
ΔH_f, kcal/mol:	-2.62
Dipole, Da:	13.27
IP(EA), eV:	-7.61(-3.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxy-4-methyl-5-phenylpentan-2-yl] acetate

Drug info:

PubChemData

Smile

CCC1CN2CC[C@@H]1C[C@H]2[C@H]3C4=C5C=C(C=CC5=NC=C4)OCCCCCOC6=CC7=C(C=CN=C7C=C6)[C@@H](OC8=NN=C(O3)C=C8)[C@@H]9CC1CCN9CC1CC

DOS

IR

Vibrations