Geometry & MOs

Info

ID:

17680

PubChem CID:

511532

Reduced:

BrNS2O6C29H34 (1)

Stoich.:

ABC2D6E29F34 (1)

Weight, g/mol:

635.10109

ΔHf, kcal/mol:

-183.03

Dipole, Da:

5.66

IP(EA), eV:

 -9.17(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,12R,16R)-9-bromo-8-hex-5-enoxy-16-(2-hydroxyethylsulfanyl)-3-(hydroxymethyl)-4-(thiophene-2-carbonyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-14-one

Drug info:

PubChemData

Smile

C=CCCCCOC1=C(C2=C3C(=C1)CN([C@@H](CC34[C@H](O2)CC(=O)C[C@H]4SCCO)CO)C(=O)C5=CC=CS5)Br

DOS

IR

Vibrations