Geometry & MOs

Info

ID:

127716

PubChem CID:

51012635

Reduced:

NSBr2O4C17H29 (1)

Stoich.:

ABC2D4E17F29 (1)

Weight, g/mol:

853.29457

ΔHf, kcal/mol:

-203.57

Dipole, Da:

6.98

IP(EA), eV:

 -9.86(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5S,8R,10S,11S,13R,16S)-3,8,16-triacetyloxy-5-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-11-hydroxy-6,10-dimethyl-9-oxo-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C(CBr)Br

DOS

IR

Vibrations