Geometry & MOs

Info

ID:

13306

PubChem CID:

225192

Reduced:

O2C16H27 (2)

Stoich.:

A2B16C27 (2)

Weight, g/mol:

502.40221

ΔHf, kcal/mol:

-201.36

Dipole, Da:

3.28

IP(EA), eV:

 -8.94(0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5R,7S,10S,13R,14R,17R)-7-hydroperoxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)OO)C)C

DOS

IR

Vibrations