Geometry & MOs

Info

ID:

215090

PubChem CID:

85084145

Reduced:

SN4O6C39H47 (1)

Stoich.:

AB4C6D39E47 (1)

Weight, g/mol:

698.421395

ΔHf, kcal/mol:

-180.34

Dipole, Da:

9.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.386867

Charge, e:

 0

Chem-info

IUPAC name:

2-butan-2-yl-21'-[tert-butyl(dimethyl)silyl]oxy-12',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)NCCN5C(=O)C=CC5=O)(C)C

DOS

IR

Vibrations