Geometry & MOs

Info

ID:

379377

PubChem CID:

134419227

Reduced:

NO10C31H41 (1)

Stoich.:

AB10C31D41 (1)

Weight, g/mol:

525.239638

ΔHf, kcal/mol:

-348.31

Dipole, Da:

2.77

IP(EA), eV:

 -9.36(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,6R,7S,8R,11S,16S,17R,18E)-6-hydroxy-13-methoxy-5,17,19-trimethyl-16-[(1R)-1-(methylsulfanylmethoxy)ethyl]-4-(nitromethyl)-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

Drug info:

PubChemData

Smile

C[C@@H]1/C=C(/[C@]23[C@@H](CC(C(=C)O[C@@H]1[C@@H](C)O)OC)C=CC4C2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)C5=CC=C(N5O)OC(=O)C)C)O)\C

DOS

IR

Vibrations