Geometry & MOs

Info

ID:

45152

PubChem CID:

10508501

Reduced:

O5C18H31 (2)

Stoich.:

A5B18C31 (2)

Weight, g/mol:

654.246715

ΔHf, kcal/mol:

-523.45

Dipole, Da:

3.18

IP(EA), eV:

 -9.81(0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2R,3E,5S,6E,8R)-2-benzyl-9-(methoxycarbonyldisulfanyl)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-propan-2-ylnona-3,6-dienoyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H]([C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C)C)[C@@](C)(C/C=C/C(C)(C)O)O

DOS

IR

Vibrations