Geometry & MOs

Info

ID:

47631

PubChem CID:

10534547

Reduced:

NO17C34H52 (2)

Stoich.:

AB17C34D52 (2)

Weight, g/mol:

1494.647442

ΔHf, kcal/mol:

-1529.63

Dipole, Da:

6.38

IP(EA), eV:

 -7.59(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,30,35-pentakis(hydroxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-25-[[4-(methylamino)-3-nitrophenyl]methoxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methanol

Drug info:

PubChemData

Smile

CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)CCC

DOS

IR

Vibrations