Geometry & MOs

Info

ID:

419387

PubChem CID:

135108104

Reduced:

O4N5C40H47 (1)

Stoich.:

A4B5C40D47 (1)

Weight, g/mol:

543.32094

ΔHf, kcal/mol:

-128.23

Dipole, Da:

5.81

IP(EA), eV:

 -8.65(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,17R,18S)-5-methoxy-12-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](NC(=O)C1)CC3=CNC4=CC=CC=C43)NC(=O)CC5=CC=C(C=C5)C6=CC=CC=C6)C(C)C

DOS

IR

Vibrations