Geometry & MOs

Info

ID:

375505

PubChem CID:

134213719

Reduced:

SF3N18O20C96H121 (1)

Stoich.:

AB3C18D20E96F121 (1)

Weight, g/mol:

1868.769577

ΔHf, kcal/mol:

-684.55

Dipole, Da:

19.69

IP(EA), eV:

 -8.57(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19-dibenzyl-16-butyl-44-hydroxy-34-[(4-hydroxyphenyl)methyl]-37-(1H-indol-3-ylmethyl)-5,14,17,20-tetramethyl-31-(2-methylpropyl)-3,6,9,12,15,18,21,24,30,33,36,39,49-tridecaoxo-22-[(2,3,4,5,6-pentafluorophenyl)methyl]-7-propan-2-yl-26-thia-2,5,8,11,14,17,20,23,29,32,35,38,41-tridecazatricyclo[39.7.1.042,47]nonatetraconta-42(47),43,45-trien-10-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N2C[C@H](C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N3CCOC[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(N([C@H](C(=O)N1C)CC4=CC=CC=C4)C)O)CC5=CC(=C(C(=C5)F)F)F)C(=O)NCC(=O)N)CCCN)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CC9=CC=C(C=C9)O)CC1=CC=CC=C1)C)C(C)C)CC(=O)N)O

DOS

IR

Vibrations