Geometry & MOs

Info

ID:

124865

PubChem CID:

50900289

Reduced:

N3O6H69C71 (1)

Stoich.:

A3B6C69D71 (1)

Weight, g/mol:

851.277104

ΔHf, kcal/mol:

-27.17

Dipole, Da:

10.19

IP(EA), eV:

 -7.58(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12S,15R)-12-benzyl-3,6,9-tris[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-17,21-dithia-2,5,8,11,14,22-hexazabicyclo[17.2.1]docosa-1,19-diene-15-carboxamide

Drug info:

PubChemData

Smile

CCC1(C2=C(C=CC(=C2)/C=C(\C#N)/C(=O)O)C3=C4C(=C5C6=C(C=C(C=C6)N(C7=CC=C(C=C7)OC)C8=CC=C(C=C8)OC)C(C5=C31)(CC)CC)C9=C(C4(CC)CC)C=C(C=C9)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)CC

DOS

IR

Vibrations