Geometry & MOs

Info

ID:

327425

PubChem CID:

126689868

Reduced:

N11O14C69H79 (1)

Stoich.:

A11B14C69D79 (1)

Weight, g/mol:

767.515677

ΔHf, kcal/mol:

-442.62

Dipole, Da:

13.08

IP(EA), eV:

 -8.2(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4S)-4-[[2-[[(2S)-2-[[(E,3R,4R)-3-hydroxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-(methylamino)butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-2-methyl-5-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl] acetate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)N(CCOC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5CN4C3=O)OC)CCOC6=C(C=C7C(=C6)N=C[C@@H]8CC9=CC=CC=C9CN8C7=O)OC)NC(=O)CCCCCN1C(C=CC1=O)O

DOS

IR

Vibrations