Geometry & MOs

Info

ID:

221555

PubChem CID:

85279649

Reduced:

PN3Si7O17C86H176 (1)

Stoich.:

AB3C7D17E86F176 (1)

Weight, g/mol:

1764.794135

ΔHf, kcal/mol:

-1165.53

Dipole, Da:

5.01

IP(EA), eV:

 -8.13(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-40-(4-decylpiperazine-1-carbonyl)-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

Drug info:

PubChemData

Smile

CC[Si](CC)(C(C)C)OC(C(COC)N(C)C)C(C(=O)NCCC(C)C1=NC(=CO1)C=CCC2C(C(CC3(O2)C(C(C(O3)C(CC(C(C)C(C(C)COC(=O)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C)(C)C)O[Si](C)(C)C(C)(C)C)C)O[Si](CC)(CC)C(C)C

DOS

IR

Vibrations