Geometry & MOs

Info

ID:

375504

PubChem CID:

134213717

Reduced:

FSN16O19C92H113 (1)

Stoich.:

ABC16D19E92F113 (1)

Weight, g/mol:

1935.871089

ΔHf, kcal/mol:

-706.61

Dipole, Da:

13.45

IP(EA), eV:

 -8.04(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,12S,15R,17S,21S,24S,27S,33R,36S,39S,42S,45R)-N,12-bis(2-amino-2-oxoethyl)-36-(3-aminopropyl)-6,24-dibenzyl-21-butyl-17,26-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,29,35,38,41,44-dodecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide

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)F)C(=O)NCC(=O)N)CC(C)C)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