Geometry & MOs

Info

ID:

375493

PubChem CID:

134213687

Reduced:

SO21N23C91H127 (1)

Stoich.:

AB21C23D91E127 (1)

Weight, g/mol:

1794.775216

ΔHf, kcal/mol:

-757.33

Dipole, Da:

34.46

IP(EA), eV:

 -8.54(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1S,4S,7S,10S,16S,19S,22S,28R,31S,34S,37S)-28-[(2-amino-2-oxoethyl)carbamoyl]-4,19,22-tribenzyl-10-(carboxymethyl)-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-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-16-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N(C(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=O)O)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations