Geometry & MOs

Info

ID:

10450

PubChem CID:

102224

Reduced:

O3C27H44 (1)

Stoich.:

A3B27C44 (1)

Weight, g/mol:

416.329045

ΔHf, kcal/mol:

-126.66

Dipole, Da:

5.57

IP(EA), eV:

 -9.83(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OO)C

DOS

IR

Vibrations