Geometry & MOs

Info

ID:

297340

PubChem CID:

117615399

Reduced:

SO18N24C90H126 (1)

Stoich.:

AB18C24D90E126 (1)

Weight, g/mol:

1855.864229

ΔHf, kcal/mol:

-594.18

Dipole, Da:

20.06

IP(EA), eV:

 -7.92(-1.95)

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)-21,36,39-tribenzyl-33-butyl-18-[(3,4-dimethoxyphenyl)methyl]-9-[(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[C@H](C(=O)N[C@@H](CSCC(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=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](C(=O)N1C)CCCC)C)CC5=CNC6=CC=CC=C65)CO)CC7=CNC8=CC=CC=C87)C)CC(C)C)CC9=CN=CN9)CC(=O)N)C)C)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations