Geometry & MOs

Info

ID:

329064

PubChem CID:

126730929

Reduced:

N3O11C32H42 (2)

Stoich.:

A3B11C32D42 (2)

Weight, g/mol:

1037.513671

ΔHf, kcal/mol:

-714.23

Dipole, Da:

19.15

IP(EA), eV:

 -8.54(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[3-[6-ethyl-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]propyl]-6-[2-hydroxy-5-[6-[4-hydroxy-5-[(6S)-2-(2-hydroxyphenyl)-6-methyl-1,3-dioxan-4-yl]pentyl]-2-(2-hydroxyphenyl)-1,3-dioxan-4-yl]pentyl]-1,3-dioxan-2-yl]methyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CCC1CC(OC(O1)C2=C(C=CC(=C2)[N+](=O)[O-])O)CCCC3CC(OC(O3)CNC(=O)CCC(=O)NC4=CC=C(C=C4)CNC(=O)C)CC(CCCC5CC(OC(O5)C6=C(C=CC(=C6)[N+](=O)[O-])O)CCCC(CC7C[C@@H](OC(O7)C8=C(C=CC(=C8)[N+](=O)[O-])O)C)O)O

DOS

IR

Vibrations