Geometry & MOs

Info

ID:

438623

PubChem CID:

135228367

Reduced:

N9O12C40H61 (1)

Stoich.:

A9B12C40D61 (1)

Weight, g/mol:

795.353144

ΔHf, kcal/mol:

-524.38

Dipole, Da:

5.77

IP(EA), eV:

 -9.09(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3E,5E,7R,8S,12S,16S)-21-chloro-14-ethyl-8-hydroxy-7,22-dimethoxy-3,13,13,19-tetramethyl-10,18-dioxo-11,15-dioxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaen-16-yl] (2S)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

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(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC)NC(=O)CCCC(=O)ON2C(=O)CCC2=O

DOS

IR

Vibrations