Geometry & MOs

Info

ID:

296774

PubChem CID:

117592198

Reduced:

ClNa2P2N3O19C67H126 (1)

Stoich.:

AB2C2D3E19F67G126 (1)

Weight, g/mol:

1230.422743

ΔHf, kcal/mol:

-1252.31

Dipole, Da:

29.42

IP(EA), eV:

 -9.12(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-carboxybut-2-enyl)-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid;[6-hydroxy-3,4,5-tris(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)CCCCCCCCCCC.CC1CCC(CC1)NC(=O)N(CCCl)N=O.[Na+].[Na+]

DOS

IR

Vibrations