Geometry & MOs

Info

ID:

47622

PubChem CID:

10534538

Reduced:

S2O39C56H82 (1)

Stoich.:

A2B39C56D82 (1)

Weight, g/mol:

1442.632257

ΔHf, kcal/mol:

-1599.39

Dipole, Da:

8.31

IP(EA), eV:

 -8.67(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] 9-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O3)[C@@H]([C@H]9O)O)CO)CO)CO)COS(=O)(=O)C1=CC=C(C=C1)C)CO)CO)O)O

DOS

IR

Vibrations