Geometry & MOs

Info

ID:

178467

PubChem CID:

76334314

Reduced:

BrSN3C18H28 (1)

Stoich.:

ABC3D18E28 (1)

Weight, g/mol:

525.221011

ΔHf, kcal/mol:

49.92

Dipole, Da:

16.43

IP(EA), eV:

 -7.38(-2.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R,3R,6S,7S,9S,10S,11S,12R,13S,14R)-2,3,6,9,11,13,14-heptahydroxy-3-(hydroxymethyl)-7,10-dimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCC[N+]1=CC=CC(=C1)C2=NC(=NS2)C.[Br-]

DOS

IR

Vibrations