Geometry & MOs

Info

ID:

124867

PubChem CID:

50900291

Reduced:

S2N7O7C39H43 (1)

Stoich.:

A2B7C7D39E43 (1)

Weight, g/mol:

785.266539

ΔHf, kcal/mol:

-192.36

Dipole, Da:

3.6

IP(EA), eV:

 -8.8(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,9S,12S,15S,18R)-15-benzyl-3,12-bis[(4-hydroxyphenyl)methyl]-4,10,13,16-tetraoxo-20,24-dithia-2,5,11,14,17,25-hexazatricyclo[20.2.1.05,9]pentacosa-1,22-diene-18-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC3=CSC(=N3)N2C1)C(=O)N)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CC6=CC=C(C=C6)O

DOS

IR

Vibrations