Geometry & MOs

Info

ID:

315296

PubChem CID:

126625469

Reduced:

N5O8C53H57 (1)

Stoich.:

A5B8C53D57 (1)

Weight, g/mol:

799.382614

ΔHf, kcal/mol:

-216.93

Dipole, Da:

6.95

IP(EA), eV:

 -8.77(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(1S,4R,6R,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

Drug info:

PubChemData

Smile

C1CN(CCC1COC(=O)C(C2=CC=CC=C2)C3=CC(=CC=C3)OCC(=O)N4CCN(CC4)C(=O)C5=CC=C(C=C5)CCNC[C@@H](C6=C7C=CC(=O)NC7=C(C=C6)O)O)CC8=CC=CC=C8

DOS

IR

Vibrations