Geometry & MOs

Info

ID:

297336

PubChem CID:

117615344

Reduced:

FSN17O18C94H120 (1)

Stoich.:

ABC17D18E94F120 (1)

Weight, g/mol:

1795.843099

ΔHf, kcal/mol:

-649.41

Dipole, Da:

28.79

IP(EA), eV:

 -6.02(-1.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-N-(2-amino-2-oxoethyl)-9,21,36,39-tetrabenzyl-33-butyl-18-[(4-hydroxyphenyl)methyl]-27-(2-hydroxy-2-phosphanylideneethyl)-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracontane-3-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](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)F)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CC7=CC=C(C=C7)CN)CC8=CC=CC=C8)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations