Geometry & MOs

Info

ID:

388953

PubChem CID:

134990743

Reduced:

I6N6O18C49H64 (1)

Stoich.:

A6B6C18D49E64 (1)

Weight, g/mol:

394.235539

ΔHf, kcal/mol:

-683.4

Dipole, Da:

10.43

IP(EA), eV:

 -9.22(-2.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(OC[C@@H](C(CO1)NC(=O)C2=C(C(=C(C(=C2I)N(C)C(=O)CC(=O)N(C)C3=C(C(=C(C(=C3I)C(=O)NC4COC(OC[C@H]4O)(C)C)I)C(=O)NC5COC(OC[C@@H]5O)(C)C)I)I)C(=O)NC6COC(OC[C@H]6O)(C)C)I)O)C

DOS

IR

Vibrations