Geometry & MOs

Info

ID:

45089

PubChem CID:

10507905

Reduced:

ION3S3C25H26 (1)

Stoich.:

ABC3D3E25F26 (1)

Weight, g/mol:

608.298533

ΔHf, kcal/mol:

57.18

Dipole, Da:

26.71

IP(EA), eV:

 -6.57(-2.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R,3R,5S,8R,9R,10R,13S)-2,10,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

Drug info:

PubChemData

Smile

CCN\1CCS/C1=C\C=C/2\C(=O)[N+](=C(S2)/C=C\3/N(C4=C(S3)C5=CC=CC=C5C=C4)C)CC.[I-]

DOS

IR

Vibrations