Geometry & MOs

Info

ID:

446089

PubChem CID:

135272294

Reduced:

N6O13C50H62 (1)

Stoich.:

A6B13C50D62 (1)

Weight, g/mol:

936.411665

ΔHf, kcal/mol:

-451.57

Dipole, Da:

1.86

IP(EA), eV:

 -9.52(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(3aS)-4-[[(9S)-7-[(4S)-4-azido-3-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-7-(phenylmethoxycarbonylamino)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]carbamate

Drug info:

PubChemData

Smile

CCC1C([C@@H](C(C(O1)OC2C3C(C4[C@@H](O2)CC(C(O4)OC5[C@@H](C(C(CC5NC(=O)OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)OC(=O)C8=CC=CC=C8)N=[N+]=[N-])C)OC(=O)N3C)C)C)C

DOS

IR

Vibrations