Geometry & MOs

Info

ID:

32231

PubChem CID:

6436035

Reduced:

ON2C22H25 (2)

Stoich.:

AB2C22D25 (2)

Weight, g/mol:

1338.557565

ΔHf, kcal/mol:

271.44

Dipole, Da:

13.49

IP(EA), eV:

 -4.95(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol;(Z)-6-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]hex-2-enoic acid

Drug info:

PubChemData

Smile

C=CC[N+]12[C@H]3C4(C5=CC=CC=C5N\6[C@@H]4/C(=C/N7C8=CC=CC=C8C94[C@H]7/C(=C6)/C5/C(=C/CO)/C[N+]([C@@H]9C5)(CC4)CC=C)/C(C3)/C(=C/CO)/C1)CC2

DOS

IR

Vibrations