Geometry & MOs

Info

ID:

85816

PubChem CID:

49879511

Reduced:

N2S2O5H22C23 (1)

Stoich.:

A2B2C5D22E23 (1)

Weight, g/mol:

446.060629

ΔHf, kcal/mol:

-176.4

Dipole, Da:

10.2

IP(EA), eV:

 -8.78(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,2R,9S,10S,11S,12R,16S)-9-(furan-2-yl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1[C@@H]2[C@@H]3[C@H]4C[C@@H]([C@H]3SC5=C2SC(=O)N5)[C@@H]6[C@@H]4C(=O)N(C6=O)[C@H](C)C(=O)O

DOS

IR

Vibrations