Geometry & MOs

Info

ID:

436991

PubChem CID:

135213568

Reduced:

ClS2N8O14C71H101 (1)

Stoich.:

AB2C8D14E71F101 (1)

Weight, g/mol:

1219.561032

ΔHf, kcal/mol:

-568.41

Dipole, Da:

7.28

IP(EA), eV:

 -7.91(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-(5-cyanopyridin-2-yl)sulfonylamino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,32S,33R,36S)-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]carbamate

Drug info:

PubChemData

Smile

C[C@@H](CC/C=C/C(=O)N[C@H](CC1=CC(=C(C=C1)OC)Cl)C(=O)NCC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]2C(O2)C3=CC=C(C=C3)CN4CCN(CC4)CCC(C)(C)SSC5=CC=CC=C5CC(=O)NCCCOCCOCCOCCCNC(=O)CCN6C(=O)C=CC6=O

DOS

IR

Vibrations