Geometry & MOs

Info

ID:

214752

PubChem CID:

85083586

Reduced:

SN5O7H25C30 (1)

Stoich.:

AB5C7D25E30 (1)

Weight, g/mol:

601.340338

ΔHf, kcal/mol:

-58.46

Dipole, Da:

4.64

IP(EA), eV:

 -9.89(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(2-hydroxypropan-2-yl)-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-7,11-dioxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13,21-triol

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC3=C(C=C2)C(=O)N=C4C=C(C=CC4=N3)CC(=O)NCCC5=CC=C(C=C5)S(=O)(=O)N)[N+](=O)[O-]

DOS

IR

Vibrations