Geometry & MOs

Info

ID:

59390

PubChem CID:

24848256

Reduced:

SN2O3C19H21 (1)

Stoich.:

AB2C3D19E21 (1)

Weight, g/mol:

470.266839

ΔHf, kcal/mol:

-92.18

Dipole, Da:

3.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.955861

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,4S,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

Drug info:

PubChemData

Smile

CCC1=C[NH+]=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3

DOS

IR

Vibrations