Geometry & MOs

Info

ID:

170416

PubChem CID:

75231341

Reduced:

N4O5H20C23 (1)

Stoich.:

A4B5C20D23 (1)

Weight, g/mol:

1593.91119

ΔHf, kcal/mol:

-124.48

Dipole, Da:

6.68

IP(EA), eV:

-8.66(-1.3)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

benzoic acid;2-butan-2-yl-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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;2-[2-[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethoxy]ethoxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

Drug info:

PubChemData

Smile

CC1=C(NC=C1C(=O)O)C=C2C3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC)NC2=O

DOS

IR

Vibrations