Geometry & MOs

Info

ID:

414595

PubChem CID:

135087554

Reduced:

FN6O6C37H45 (1)

Stoich.:

AB6C6D37E45 (1)

Weight, g/mol:

801.318969

ΔHf, kcal/mol:

-237.15

Dipole, Da:

3.65

IP(EA), eV:

 -9.1(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12R,18R)-16-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-18-benzyl-3,12-dimethyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14-pentone

Drug info:

PubChemData

Smile

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N1)C(=O)C3=CC(=CN=C3)F)C)CC4=CC=C(C=C4)OC

DOS

IR

Vibrations