Geometry & MOs

Info

ID:

17681

PubChem CID:

511550

Reduced:

BrS2N4O10C40H41 (1)

Stoich.:

AB2C4D10E40F41 (1)

Weight, g/mol:

880.14475

ΔHf, kcal/mol:

-189.92

Dipole, Da:

2.55

IP(EA), eV:

 -9.01(-2.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3S,12R,16R)-4-benzoyl-9-bromo-16-(2-hydroxyethylsulfanyl)-3-(hydroxymethyl)-8-(3-phenoxypropoxy)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-14-ylidene]amino]-4-nitrobenzenesulfonamide

Drug info:

PubChemData

Smile

C1[C@@H]2C3(C[C@H](N(CC4=CC(=C(C(=C43)O2)Br)OCCCOC5=CC=CC=C5)C(=O)C6=CC=CC=C6)CO)[C@@H](CC1=NNS(=O)(=O)C7=CC=C(C=C7)[N+](=O)[O-])SCCO

DOS

IR

Vibrations