Geometry & MOs

Info

ID:

47547

PubChem CID:

10534083

Reduced:

P2O8C25H25 (2)

Stoich.:

A2B8C25D25 (2)

Weight, g/mol:

1037.384757

ΔHf, kcal/mol:

-771.81

Dipole, Da:

9.67

IP(EA), eV:

 -9.2(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-4-[[(2S)-1-[[(3R,6S,9S,11aS)-9-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2,3,5,6,9,10,11,11a-octahydropyrrolo[2,1-b][1,3,6]thiadiazonin-3-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-amino-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2COP(=O)(O1)OC3[C@@H](C=C[C@H](C3OP4(=O)OCC5=CC=CC=C5CO4)OP(=O)(OCC6=CC=CC=C6)OCC7=CC=CC=C7)OP(=O)(OCC8=CC=CC=C8)OCC9=CC=CC=C9

DOS

IR

Vibrations