Geometry & MOs

Info

ID:

43761

PubChem CID:

10321752

Reduced:

SN2O2H26C28 (1)

Stoich.:

AB2C2D26E28 (1)

Weight, g/mol:

454.271924

ΔHf, kcal/mol:

29.27

Dipole, Da:

2.61

IP(EA), eV:

 -8.09(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,7S,9R,11S,12S,15R,16S)-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C=CC(=N2)/C=C/C3=CC4=C(C5=CCC=NC5=CC=C4C=C3)SCCC(=O)O

DOS

IR

Vibrations