Geometry & MOs

Info

ID:

84488

PubChem CID:

49866792

Reduced:

N4O6C55H72 (1)

Stoich.:

A4B6C55D72 (1)

Weight, g/mol:

824.325472

ΔHf, kcal/mol:

-182.87

Dipole, Da:

1.35

IP(EA), eV:

 -8.08(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2R)-2-acetamido-5-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoate;iron

Drug info:

PubChemData

Smile

CCC1=C2C=C3C(=C4C(=O)[C@H](C(=C5[C@H]([C@H](C(=N5)C=C6C(=C(C(=CC(=C1C=O)N2)N6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(=O)OC)C

DOS

IR

Vibrations