Geometry & MOs

Info

ID:

395617

PubChem CID:

135026026

Reduced:

H31C46 (2)

Stoich.:

A31B46 (2)

Weight, g/mol:

445.225308

ΔHf, kcal/mol:

368.7

Dipole, Da:

0.02

IP(EA), eV:

 -8.83(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R,7R,9S,10S,14S,16R,20S,27S)-13-ethenyl-7-methyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C3C4C5=C(C(=C(C(=C5C(C3=C(C(=C2C6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8)C9=C(C(=C(C(=C49)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations