Geometry & MOs

Info

ID:

4233

PubChem CID:

11012

Reduced:

O5C23H34 (1)

Stoich.:

A5B23C34 (1)

Weight, g/mol:

390.240624

ΔHf, kcal/mol:

-254.34

Dipole, Da:

7.4

IP(EA), eV:

 -10.36(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5R,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)O

DOS

IR

Vibrations