Geometry & MOs

Info

ID:

415810

PubChem CID:

135088811

Reduced:

O7N9C44H57 (1)

Stoich.:

A7B9C44D57 (1)

Weight, g/mol:

697.30241

ΔHf, kcal/mol:

-249.87

Dipole, Da:

7.4

IP(EA), eV:

 -8.5(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S)-13-[2-(3-fluorophenyl)acetyl]-22-methoxy-5-(1-phenyltriazole-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

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=NC(=NC(=C5)C)C)C(C)C

DOS

IR

Vibrations