Geometry & MOs

Info

ID:

375518

PubChem CID:

134213776

Reduced:

SN16O19C95H118 (1)

Stoich.:

AB16C19D95E118 (1)

Weight, g/mol:

1798.935012

ΔHf, kcal/mol:

-646.8

Dipole, Da:

13.94

IP(EA), eV:

 -8.41(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-3-(4-aminobutyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,14,20,23,26,29,35,38,41,44-dodecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-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)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)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C(=O)NCC(=O)N)CC(C)C)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9)C)C1CCCCC1)CC(=O)O)C

DOS

IR

Vibrations