Geometry & MOs

Info

ID:

297517

PubChem CID:

117619475

Reduced:

N6O13C63H68 (1)

Stoich.:

A6B13C63D68 (1)

Weight, g/mol:

1921.935842

ΔHf, kcal/mol:

-335.18

Dipole, Da:

8.06

IP(EA), eV:

 -8.43(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[3-[3-[2-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]prop-1-ynyl]phenyl]methoxy]-2-methoxy-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=O)N3CC(=C)C[C@H]3C=N2)OCC4=CC(=CC(=C4)CNC(=O)CCOCCOCCOCCOCCNC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)COC8=C(C=C9C(=C8)N=C[C@@H]1CC(=C)CN1C9=O)OC

DOS

IR

Vibrations