Geometry & MOs

Info

ID:

382969

PubChem CID:

134974427

Reduced:

SN4O19C51H64 (1)

Stoich.:

AB4C19D51E64 (1)

Weight, g/mol:

678.308721

ΔHf, kcal/mol:

-790.99

Dipole, Da:

6.14

IP(EA), eV:

 -8.76(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (3S)-4-[4-[[(3S,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]sulfanylmethyl]triazol-1-yl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

Drug info:

PubChemData

Smile

C[C@H]1C(O[C@H](C(C1OC(=O)C)OC(=O)C)O[C@@H]2C(O[C@H](C(C2OC(=O)C)OC(=O)C)SCC3=CN(N=N3)C[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)COC(=O)C)COC(=O)C

DOS

IR

Vibrations