Geometry & MOs

Info

ID:

161169

PubChem CID:

57390944

Reduced:

P18N76O107C189H236 (1)

Stoich.:

A18B76C107D189E236 (1)

Weight, g/mol:

1078.462953

ΔHf, kcal/mol:

-4953.12

Dipole, Da:

23.06

IP(EA), eV:

 -8.97(-2.42)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2E)-1-[6-[[6-[(2S)-2-[[(2-amino-2-oxoethyl)-[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]amino]-6-oxohexyl]-2-[(2E,4E)-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hexa-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8CCP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@@H](CN1C=NC2=C1N=C1C(=C2)C(=NC=N1)N)COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=NC1=O)N)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)O

DOS

IR

Vibrations