Geometry & MOs

Info

ID:

46872

PubChem CID:

10528035

Reduced:

SN2O5H22C25 (1)

Stoich.:

AB2C5D22E25 (1)

Weight, g/mol:

462.261754

ΔHf, kcal/mol:

-64.34

Dipole, Da:

4.09

IP(EA), eV:

 -9.35(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate

Drug info:

PubChemData

Smile

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)C#CCCO

DOS

IR

Vibrations