Geometry & MOs

Info

ID:

48762

PubChem CID:

11528305

Reduced:

O25C85H136 (1)

Stoich.:

A25B85C136 (1)

Weight, g/mol:

1561.348103

ΔHf, kcal/mol:

-1221.65

Dipole, Da:

6.51

IP(EA), eV:

 -7.51(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-3-[15-[(1S,3R)-3-[15-[(2S)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxy-2-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@]4(CC[C@H]5[C@H]([C@@H]4C[C@@]3(O2)O)CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C(C)(C)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)C)C)C)OC1

DOS

IR

Vibrations