Geometry & MOs

Info

ID:

383085

PubChem CID:

134974604

Reduced:

N5O12C39H47 (1)

Stoich.:

A5B12C39D47 (1)

Weight, g/mol:

531.24433

ΔHf, kcal/mol:

-465.17

Dipole, Da:

6.54

IP(EA), eV:

 -8.78(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(1S,2S,6R,14R,15S)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] benzenecarbothioate

Drug info:

PubChemData

Smile

CC1[C@@H](C(O[C@@H](C1OC(=O)C)N2C=C(N=N2)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)COC(=O)C)OC(=O)C

DOS

IR

Vibrations