Geometry & MOs

Info

ID:

379620

PubChem CID:

134451687

Reduced:

SO3C28H40 (1)

Stoich.:

AB3C28D40 (1)

Weight, g/mol:

526.399765

ΔHf, kcal/mol:

-150.96

Dipole, Da:

6.54

IP(EA), eV:

 -9.29(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8R,10S,13R,14S,17R)-17-[(2R)-4-(4-ethyl-1-hydroxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

C[C@H](CS(=O)(=O)C1=CC=CC=C1)[C@H]2CCC3[C@@]2(CCC4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

DOS

IR

Vibrations