Geometry & MOs

Info

ID:

420340

PubChem CID:

135112605

Reduced:

O7N8C43H54 (1)

Stoich.:

A7B8C43D54 (1)

Weight, g/mol:

507.194026

ΔHf, kcal/mol:

-238.55

Dipole, Da:

7.85

IP(EA), eV:

 -8.41(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,8S)-6-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C5=CC=CC=N5)C(C)C

DOS

IR

Vibrations