Geometry & MOs

Info

ID:

17682

PubChem CID:

511554

Reduced:

BrS2N4O7C40H49 (1)

Stoich.:

AB2C4D7E40F49 (1)

Weight, g/mol:

840.2226

ΔHf, kcal/mol:

-197.87

Dipole, Da:

4.29

IP(EA), eV:

 -8.47(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,12R,16R)-9-bromo-N-ethyl-8-hex-5-enoxy-3-(hydroxymethyl)-16-[(4-methoxyphenyl)methylsulfanyl]-14-[(4-methylphenyl)sulfonylhydrazinylidene]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-4-carboxamide

Drug info:

PubChemData

Smile

CCNC(=O)N1CC2=CC(=C(C3=C2C4(C[C@H]1CO)[C@H](O3)CC(=NNS(=O)(=O)C5=CC=C(C=C5)C)C[C@H]4SCC6=CC=C(C=C6)OC)Br)OCCCCC=C

DOS

IR

Vibrations