Geometry & MOs

Info

ID:

47486

PubChem CID:

10533268

Reduced:

P2S2N10O13C23H32 (1)

Stoich.:

A2B2C10D13E23F32 (1)

Weight, g/mol:

786.435636

ΔHf, kcal/mol:

-567.54

Dipole, Da:

9.22

IP(EA), eV:

 -9.02(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

Drug info:

PubChemData

Smile

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)OCC(COP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)S)O)O)O)N

DOS

IR

Vibrations