Geometry & MOs

Info

ID:

176351

PubChem CID:

76036782

Reduced:

N2O5C44H60 (1)

Stoich.:

A2B5C44D60 (1)

Weight, g/mol:

1662.536062

ΔHf, kcal/mol:

-227.59

Dipole, Da:

3.28

IP(EA), eV:

 -9.47(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-(hex-5-ynoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[2-(2-oxopyrimidin-1-yl)ethyl]-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

Drug info:

PubChemData

Smile

CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2O)C)(C)C)O)C)C(C(=O)NCC7=CC=CC=C7)N(CC8=CC=CC=C8)C(=O)C

DOS

IR

Vibrations