Geometry & MOs

Info

ID:

446091

PubChem CID:

135272327

Reduced:

N3O13C48H65 (1)

Stoich.:

A3B13C48D65 (1)

Weight, g/mol:

1021.30692

ΔHf, kcal/mol:

-568.59

Dipole, Da:

4.84

IP(EA), eV:

 -9.37(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[(3aS)-4-[[(9S)-7-[(4S)-3-hydroxy-6-(hydroxymethyl)-4-iodo-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(CC(C(O1)OC2C3C(C4[C@@H](O2)CC(C(O4)OC5[C@H]6C(C(CC5NC(=O)OCC7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8)OC9(O6)CCCCC9)C)OC(=O)N3C)C)C

DOS

IR

Vibrations