Geometry & MOs

Info

ID:

59628

PubChem CID:

24890617

Reduced:

N6O11C43H62 (1)

Stoich.:

A6B11C43D62 (1)

Weight, g/mol:

826.317371

ΔHf, kcal/mol:

-351.01

Dipole, Da:

4.56

IP(EA), eV:

 -9.0(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[3-[(2S,3S)-18-carboxy-20-[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid

Drug info:

PubChemData

Smile

CC[C@@H]1C2([C@@H]3[C@H](C(=O)[C@@H](CC4([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OCC(CO4)/C(=N\OCC5=C6C(=NC=C5)N=CC=N6)/CN3C(=O)O2)C)O[C@H]7[C@@H]([C@H](C[C@H](O7)C)N(C)C)O)C)C)C)C

DOS

IR

Vibrations