Geometry & MOs

Info

ID:

329198

PubChem CID:

126731914

Reduced:

ClN8O8C49H57 (1)

Stoich.:

AB8C8D49E57 (1)

Weight, g/mol:

1269.597608

ΔHf, kcal/mol:

-224.15

Dipole, Da:

7.93

IP(EA), eV:

 -9.21(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-18-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCCCN)NC(=O)/C(=C/C=C(\C=C)/C4=CC=C(C=C4)Cl)/C)O)C(=O)N[C@@H](C)C(=O)CCC5=CC=NN5

DOS

IR

Vibrations