Geometry & MOs

Info

ID:

326939

PubChem CID:

126688735

Reduced:

ClSO4N7C19H28 (1)

Stoich.:

ABC4D7E19F28 (1)

Weight, g/mol:

880.397553

ΔHf, kcal/mol:

-107.45

Dipole, Da:

5.2

IP(EA), eV:

 -8.4(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-2,8,8-trimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)CS(=O)(=O)N[C@H]1COC2C1OC[C@H]2NC3=NC(=NC=C3Cl)NC4=CN(N=C4)C

DOS

IR

Vibrations