Geometry & MOs

Info

ID:

180627

PubChem CID:

76661488

Reduced:

O10C19H30 (3)

Stoich.:

A10B19C30 (3)

Weight, g/mol:

1254.551691

ΔHf, kcal/mol:

-1290.2

Dipole, Da:

6.05

IP(EA), eV:

 -8.94(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-[[1-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]methyl]-5,10,20,25,30-pentakis(hydroxymethyl)-41-methyl-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-31,32,33,34,35,36,37,38,39,40,42-undecol

Drug info:

PubChemData

Smile

CC1C(C2OC(C1OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)COC(C=C(C)C=CC=C(C)C=CC7=C(CCCC7(C)C)C)O)OC8C(C(C(O2)C(O8)CO)O)O)O)O)O)O)O)O)O)O)CO)O

DOS

IR

Vibrations