Geometry & MOs

Info

ID:

127376

PubChem CID:

51000766

Reduced:

N3S7C33O47H55 (1)

Stoich.:

A3B7C33D47E55 (1)

Weight, g/mol:

844.494607

ΔHf, kcal/mol:

-1970.06

Dipole, Da:

10.8

IP(EA), eV:

 -10.44(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]carbamate

Drug info:

PubChemData

Smile

CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NCS(=O)(=O)O)O)O)OS(=O)(=O)O)NC=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O

DOS

IR

Vibrations