Geometry & MOs

Info

ID:

6086

PubChem CID:

14436

Reduced:

O5C23H34 (1)

Stoich.:

A5B23C34 (1)

Weight, g/mol:

390.240624

ΔHf, kcal/mol:

-253.56

Dipole, Da:

7.17

IP(EA), eV:

 -10.32(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5S,7S,10S,13R,14S,17R)-3,7,14-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@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)[C@H](C[C@H]5[C@@]3(CC[C@@H](C5)O)C)O

DOS

IR

Vibrations