Geometry & MOs

Info

ID:	32177
PubChem CID:	6435756
Reduced:	NO12C44H69 (1)
Stoich.:	AB12C44D69 (1)
Weight, g/mol:	258.16198
ΔH_f, kcal/mol:	-552.54
Dipole, Da:	0.87
IP(EA), eV:	-9.53(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z,8E,10E)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol

Drug info:

Smile

C[C@H]1C[C@H]([C@@H]2[C@@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H]([C@@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C\C4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

DOS

IR

Vibrations