Geometry & MOs

Info

ID:

375517

PubChem CID:

134213775

Reduced:

SN16O18C90H118 (1)

Stoich.:

AB16C18D90E118 (1)

Weight, g/mol:

1819.851342

ΔHf, kcal/mol:

-645.07

Dipole, Da:

18.44

IP(EA), eV:

 -7.84(-1.54)

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]-4,19,22-tribenzyl-16-butyl-7-cyclohexyl-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-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(C(=O)N[C@H](C(=O)N(CC(=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(=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)CC3=CC=CC=C3)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CC(C)C)CC7=CC=CC=C7)C)C(=C)C)CC(=O)O)C

DOS

IR

Vibrations