Geometry & MOs

Info

ID:

45252

PubChem CID:

10510131

Reduced:

O17C50H84 (1)

Stoich.:

A17B50C84 (1)

Weight, g/mol:

957.333355

ΔHf, kcal/mol:

-898.93

Dipole, Da:

2.66

IP(EA), eV:

 -9.56(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@@]3(CC[C@H](O3)[C@H]([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CC[C@@H](O5)[C@@H](C)[C@@H](C[C@H]6CC[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)O)C)O)C)C)O)OC(=O)C(=O)OC)C)O)C)C)(C)O

DOS

IR

Vibrations