Geometry & MOs

Info

ID:

375510

PubChem CID:

134213755

Reduced:

SN17O19C90H111 (1)

Stoich.:

AB17C19D90E111 (1)

Weight, g/mol:

1814.797843

ΔHf, kcal/mol:

-659.6

Dipole, Da:

15.58

IP(EA), eV:

 -8.68(-0.86)

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-22-[(3,4-difluorophenyl)methyl]-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-10-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H]2CC3=C(C=C(C=C3)O)N(C2=O)CC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C(=O)NCC(=O)N)CCN)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations