Geometry & MOs

Info

ID:

47567

PubChem CID:

10534433

Reduced:

O7C15H23 (4)

Stoich.:

A7B15C23 (4)

Weight, g/mol:

1307.910249

ΔHf, kcal/mol:

-1283.98

Dipole, Da:

2.6

IP(EA), eV:

 -9.29(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[2-(2-hydroxyethoxy)ethyl]-2-[2-[2-[[(1Z,19Z)-17,22,35-tris(methylsulfanyl)-9,12,27,30-tetraoxa-3,6,15,18,21,24,33,36,37,38,39,40-dodecathiapentacyclo[32.2.1.12,5.116,19.120,23]tetraconta-1,4,16,19,22,34-hexaen-4-yl]sulfanyl]ethoxy]ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

Drug info:

PubChemData

Smile

C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O

DOS

IR

Vibrations