Geometry & MOs

Info

ID:

124866

PubChem CID:

50900290

Reduced:

S2N7O8C43H45 (1)

Stoich.:

A2B7C8D43E45 (1)

Weight, g/mol:

785.266539

ΔHf, kcal/mol:

-243.37

Dipole, Da:

1.6

IP(EA), eV:

 -8.49(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,9S,12S,15S,18R)-15-benzyl-9,12-bis[(4-hydroxyphenyl)methyl]-7,10,13,16-tetraoxo-20,24-dithia-2,8,11,14,17,25-hexazatricyclo[20.2.1.02,6]pentacosa-1(25),22-diene-18-carboxamide

Drug info:

PubChemData

Smile

C1[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C2NC(=CS2)CS1)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CC6=CC=CC=C6)C(=O)N

DOS

IR

Vibrations