Geometry & MOs

Info

ID:

169922

PubChem CID:

75168054

Reduced:

SF5O5N6C31H37 (1)

Stoich.:

AB5C5D6E31F37 (1)

Weight, g/mol:

1643.545708

ΔHf, kcal/mol:

-395.9

Dipole, Da:

9.28

IP(EA), eV:

 -8.74(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2-adamantyl)-15-chloro-22-[2-[[4-(2-ethoxyethoxy)phenyl]sulfonylamino]-2-oxoethyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-49-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3(51),4,6(50),8(49),9,11,14,16,29(46),30,32,34(39),35,37,47-pentadecaene-40-carboxamide

Drug info:

PubChemData

Smile

CN1CCCC1C(=O)N2CCN(CC2)CC3=CC=CC4=C3N(C(=C4)C(=O)NC5=C(C(=CC(=C5)C(C(F)(F)F)(F)F)NS(=O)(=O)C)OC)C

DOS

IR

Vibrations