Geometry & MOs

Info

ID:

432839

PubChem CID:

135172976

Reduced:

SN7O11C49H77 (1)

Stoich.:

AB7C11D49E77 (1)

Weight, g/mol:

777.444342

ΔHf, kcal/mol:

-495.54

Dipole, Da:

9.04

IP(EA), eV:

 -8.88(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(1S,3S)-3-[(1R,2R)-3-[[(2S)-3-(2-chlorophenyl)-1,1-dihydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-2-azabicyclo[3.1.0]hex-5-en-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1[C@@H](CC2C1C2C)[C@@H]([C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)OC)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN4C(=O)CC(C4=O)SCN

DOS

IR

Vibrations