Geometry & MOs

Info

ID:

161216

PubChem CID:

57391061

Reduced:

NSO6C13H17 (1)

Stoich.:

ABC6D13E17 (1)

Weight, g/mol:

446.303224

ΔHf, kcal/mol:

-222.19

Dipole, Da:

2.67

IP(EA), eV:

 -8.88(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,4S,5'R,6R,7R,8R,9S,12S,13R,16S,20R)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16,20-diol

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1O)OC)C(=O)N[C@@H](CS)C(=O)OC

DOS

IR

Vibrations