Geometry & MOs

Info

ID:

3715

PubChem CID:

10053

Reduced:

O5C24H34 (1)

Stoich.:

A5B24C34 (1)

Weight, g/mol:

402.240624

ΔHf, kcal/mol:

-244.21

Dipole, Da:

5.92

IP(EA), eV:

 -9.75(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](C[C@H]1CCC3C2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O

DOS

IR

Vibrations