Geometry & MOs

Info

ID:

422102

PubChem CID:

135117203

Reduced:

N7O8C33H47 (1)

Stoich.:

A7B8C33D47 (1)

Weight, g/mol:

533.263819

ΔHf, kcal/mol:

-283.02

Dipole, Da:

7.98

IP(EA), eV:

 -9.07(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,7S)-5-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@@H]3CCC(=O)N3)CC4=CC=CC=C4)[C@@H](C)O

DOS

IR

Vibrations