Geometry & MOs

Info

ID:

168731

PubChem CID:

75011232

Reduced:

NSO16C45H55 (1)

Stoich.:

ABC16D45E55 (1)

Weight, g/mol:

883.390969

ΔHf, kcal/mol:

-557.84

Dipole, Da:

10.37

IP(EA), eV:

 -9.07(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-hydroxy-3-(21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl)propyl] N-(4-chlorophenyl)carbamate

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C=C(C)C)NC(=O)C5=CC=CS5)O)O)OC(=O)C6=C(C=CC(=C6)OC)OC)(CO4)OC(=O)C)O)C)OC(=O)C

DOS

IR

Vibrations