Geometry & MOs

Info

ID:

233479

PubChem CID:

90944797

Reduced:

IO3Cl5N7C52H53 (1)

Stoich.:

AB3C5D7E52F53 (1)

Weight, g/mol:

372.23006

ΔHf, kcal/mol:

25.35

Dipole, Da:

5.98

IP(EA), eV:

 -8.73(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2R,11S,12S,16S)-15-acetyl-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-5-yl] acetate

Drug info:

PubChemData

Smile

C1CCCN(CCC1)N(C2C(N(N(C2C(=O)N)[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)C5=C(C=C(C=C5)Cl)Cl)C6=CC=C(C=C6)Cl)C(=O)C7=NN(C(C7)C8=CC=C(C=C8)I)C9=C(C=C(C=C9)Cl)Cl

DOS

IR

Vibrations