Geometry & MOs

Info

ID:

127970

PubChem CID:

51025128

Reduced:

SN2O3C20H30 (1)

Stoich.:

AB2C3D20E30 (1)

Weight, g/mol:

1578.460703

ΔHf, kcal/mol:

-135.07

Dipole, Da:

4.14

IP(EA), eV:

 -8.94(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

disodium;2-[[(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,38S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49S,50S,51S,52S,53S,54R,55S,56S)-40-[(2-carboxylatoanilino)methyl]-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,20,25,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-30-yl]methylamino]benzoate

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC(=O)C[C@@H]2C[C@@H]3CC[C@H]2C3)C

DOS

IR

Vibrations