Geometry & MOs

Info

ID:

168609

PubChem CID:

74994241

Reduced:

N3O11C50H73 (1)

Stoich.:

A3B11C50D73 (1)

Weight, g/mol:

1249.488746

ΔHf, kcal/mol:

-416.82

Dipole, Da:

5.34

IP(EA), eV:

 -8.96(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-6-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-3-(hydroxymethyl)-15-(1-phenylethyl)-12-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3-benzoxazol-6-yl]methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Drug info:

PubChemData

Smile

CCCCCCN(CCCCCC)N=CC1=CC2=C3C(=C(C4=C2C(=O)C(O4)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)NC1=C3O)C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O

DOS

IR

Vibrations