Geometry & MOs

Info

ID:

329204

PubChem CID:

126731972

Reduced:

ClSN7O10C44H50 (1)

Stoich.:

ABC7D10E44F50 (1)

Weight, g/mol:

936.357318

ΔHf, kcal/mol:

-352.07

Dipole, Da:

8.67

IP(EA), eV:

 -8.59(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-N-[(2S)-3,4-dioxo-4-[[(3R)-2-oxopyrrolidin-3-yl]amino]butan-2-yl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCN)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)O)C(=O)N[C@@H](C)C(=O)CS(=O)(=O)N

DOS

IR

Vibrations