Geometry & MOs

Info

ID:

47529

PubChem CID:

10533892

Reduced:

P2O9C57H62 (1)

Stoich.:

A2B9C57D62 (1)

Weight, g/mol:

953.4746

ΔHf, kcal/mol:

-392.23

Dipole, Da:

3.47

IP(EA), eV:

 -8.48(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-O-benzyl 1-O-methyl (2R)-2-[[(2S)-2-[[(2R)-2-[[2-[[(4R)-5-methoxy-4-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]-methylamino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanedioate

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(P(=O)(OCC4=CC=CC=C4)OCC5=CC=CC=C5)P(=O)(OCC6=CC=CC=C6)OCC7=CC=CC=C7)CCC8=C3C=CC(=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations