Geometry & MOs

Info

ID:

380611

PubChem CID:

134971101

Reduced:

N3O11C39H43 (1)

Stoich.:

A3B11C39D43 (1)

Weight, g/mol:

807.20027

ΔHf, kcal/mol:

-348.17

Dipole, Da:

3.42

IP(EA), eV:

 -8.74(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C2C=C(C=C(C2=CC=C1)C(=O)O[C@H](C(=O)N/C(=C\[C@H]([C@H](C)[C@@H]3CN3C(=O)OCC4=CC=CC=C4)OC(=O)C)/C(=O)NCC(=O)C)[C@@]5(CO5)C)OC

DOS

IR

Vibrations